Search results for: pyrazoline derivatives

Authors: Hoa Thi Hoang, Stephan Sass, Michael U. Kumke

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Concanavalin A (conA) is a protein has been widely used in sensor system based on its specific binding to α-D-Glucose or α-D-Manose. For glucose sensor using conA, either fluoresence based techniques with intensity based or lifetime based are used. In this research, liposomes made from phospholipids were used as a biomimetic membrane system. In a first step, novel building blocks containing perylene labeled glucose units were added to the system and used to decorate the surface of the liposomes. Upon the binding between rhodamine labeled con A to the glucose units at the biomimetic membrane surface, a Förster resonance energy transfer system can be formed which combines unique fluorescence properties of perylene (e.g., high fluorescence quantum yield, no triplet formation) and its high hydrophobicity for efficient anchoring in membranes to form a novel probe for the investigation of sugar-driven binding reactions at biomimetic surfaces. Two glucose-labeled perylene derivatives were synthesized with different spacer length between the perylene and glucose unit in order to probe the binding of conA. The binding interaction was fully characterized by using high-end fluorescence techniques. Steady-state and time-resolved fluorescence techniques (e.g., fluorescence depolarization) in combination with single-molecule fluorescence spectroscopy techniques (fluorescence correlation spectroscopy, FCS) were used to monitor the interaction with conA. Base on the fluorescence depolarization, the rotational correlation times and the alteration in the diffusion coefficient (determined by FCS) the binding of the conA to the liposomes carrying the probe was studied. Moreover, single pair FRET experiments using pulsed interleaved excitation are used to characterize in detail the binding of conA to the liposome on a single molecule level avoiding averaging out effects.

Keywords: concanavalin A, FRET, sensor, biomimetic membrane

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Authors: Kabange Kasumbwe, Viresh Mohanlall, Bharti Odhav, Venu Narayanaswamy

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Coumarins are naturally occurring plant metabolites known for their pharmacological properties such as anticoagulant, antimicrobial, anticancer, antioxidant, anti-inflammatory and antiviral properties. The pharmacological and biochemical properties and curative applications of coumarins depend on the substitution around the coumarin core structure. In the present study, seven halogenated coumarins CMRN1-CMRN7 were synthesized and evaluated for their anticancer activity. The cytotoxicity potential of the test compounds was evaluated against UACC62 (Melanoma), MCF-7 (Breast cancer) and PBM (Peripheral Blood Mononuclear) cell lines using MTT assay keeping doxorubicin as standard drug. The apoptotic potential of the coumarin compounds was evaluated against UACC62 (Melanoma) cell by assessing their morphological changes, membrane change, mitochondria membrane potential; pro-apoptotic changes were investigated using the AnnexinV-PI staining, JC-1, caspase-3 enzyme kits respectively on flow cytometer. The synthetic coumarin has strongly suppressed the cell proliferation of UACC-62 (Melanoma) and MCF-7 (Breast) Cancer cells, the higher toxicity of these compounds against UACC-62 (Melanoma) and MCF-7 (Breast) were CMRN3, CMRN4, CMRN5, CMRN6. However, compounds CMRN1, CMRN2, and CMRN7 had no significant inhibitory effect. Furthermore the active compounds CMRN3, CMRN4, CMRN5, CMRN6 exerted antiproliferative effects through apoptosis induction against UACC-62 (Melanoma), suggesting their potential could be considered as attractive lead molecules in the future for the development of potential anticancer agents since one of the important criteria in the development of therapeutic drugs for cancer treatment is to have high selectivity and less or no side-effects on normal cells and these compounds had no inhibitory effect against the PBMC cells.

Keywords: coumarin, MTT, apoptosis, cytotoxicity

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Authors: Santram Lodhi, Alok Pal Jain, Awesh K. Yadav, Gopal Rai

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Rhodiola rosea L. (Crassulaceae) is commonly known as golden root or rose root. It is a perennial herbaceous plant and most investigated species of the genus Rhodiola. Rhodiola rosea contains flavonoids, terpenoids, phenylpropanoid glycosides and phenylethanol derivatives in the roots of the plant. The objective of present study was to investigate the protective effect of hydroalcoholic extract from Rhodiola rosea roots in DSS induced colitis in mice. The ulcerative colitis was induced by DSS (3%, w/v) in mice and estimated weight loss and stool consistency. Various parameters including Colon length, spleen weights and ulcer index were also measured. The histological observations were observed by H&E staining. Effect of hydroalcoholic extract on various antioxidant parameter of rat colon such as tissue myeloperoxidase (MPO), reduced GSH, SOD concentrations and lipid peroxidation were determined. Pro-inflammatory mediators, such as tumour necrosis factor-α (TNF-α) and nitric oxide (NO) were determined by ELISA. In DSS induced group, mice body weight decreased gradually as compared to the control group. Redness and edema were observed in the colons intensely and scores representing inflammation in this group. The extract treated showed with tissue levels of TNF-α, IL-6 and MPO activity were significantly (p<0.05) increased. The mice treated with higher doses of hydroalcoholic extract (300 mg/kg) significantly reduced the activity compared with standard drug sulfasalazine (100 mg/kg. B.wt). Conclusion: Results of this study were suggested that the efficacy of hydroalcoholic extract, especially at the higher dose, was similar to that of standard drug, which concerned its potential application as a natural medicine for the treatment of ulcerative colitis.

Keywords: phenylpropanoid, Rhodiola rosea, sulfasalazin, ulcerative colitis

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Authors: Sadia Bibi, Karim Ullah

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Islamic banks have excess liquidity, which needs proper management to earn a high rate of return on them to remain competitive. However, they lack assets-backed avenues and rely on a few sukuks, which led them to liquidity management issues. Financial engineering comes forward to innovate and develop instruments for the requisite financial problem. Still, they face many challenges, explored in the context of liquidity management in Islamic banks. The rigorous literature review shows that Shariah compliance, competition from the conventional banks, lack of sufficient instruments, derivatives are still not accepted as legitimate products, the inter-bank market being less developed, and no possibility of lender of last resort is the six significant constraints to financial engineering for liquidity management of Islamic banks. To further explore the problem, a multiple case study strategy is used to extend and develop the theory with the philosophical stance of social constructivism. Narrative in-depth interviews over the telephone are conducted with key personnel at treasury departments of selected banks. Data is segregated and displayed using NVivo 11 software, and the thematic analysis approach identifies themes related to the constraints. The exploration of further constraints to financial engineering for liquidity management of Islamic banks achieves the research aim. The theory is further developed by the addition of three more constraints to the theoretical framework, which are i) lack of skilled human resources, ii) lack of unified vision, and iii) lack of government support to the Islamic banks. These study findings are fruitful for the use of the government, regulatory authorities of the banking sector, the State Bank of Pakistan (Central Bank), and the product design & development division of Islamic banks to make the financial engineering process feasible and resolve liquidity management issues of Islamic banks.

Keywords: financial engineering, liquidity management, Islamic banks, shariah compliance

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Authors: Diptiman Dinda, Shyamal Kumar Saha

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In the 21st century, sensitive and selective detection of trace amounts of explosives has become a serious problem. Generally, nitro compound and its derivatives are being used worldwide to prepare different explosives. Recently, TNP (2, 4, 6 trinitrophenol) is the most commonly used constituent to prepare powerful explosives all over the world. It is even powerful than TNT or RDX. As explosives are electron deficient in nature, it is very difficult to detect one separately from a mixture. Again, due to its tremendous water solubility, detection of TNP in presence of other explosives from water is very challenging. Simple instrumentation, cost-effective, fast and high sensitivity make fluorescence based optical sensing a grand success compared to other techniques. Graphene oxide (GO), with large no of epoxy grps, incorporate localized nonradiative electron-hole centres on its surface to give very weak fluorescence. In this work, GO is functionalized with 2, 6-diamino pyridine to remove those epoxy grps. through SN2 reaction. This makes GO into a bright blue luminescent fluorophore (DAP/rGO) which shows an intense PL spectrum at ∼384 nm when excited at 309 nm wavelength. We have also characterized the material by FTIR, XPS, UV, XRD and Raman measurements. Using this as fluorophore, a large fluorescence quenching (96%) is observed after addition of only 200 µL of 1 mM TNP in water solution. Other nitro explosives give very moderate PL quenching compared to TNP. Such high selectivity is related to the operation of FRET mechanism from fluorophore to TNP during this PL quenching experiment. TCSPC measurement also reveals that the lifetime of DAP/rGO drastically decreases from 3.7 to 1.9 ns after addition of TNP. Our material is also quite sensitive to 125 ppb level of TNP. Finally, we believe that this graphene based luminescent material will emerge a new class of sensing materials to detect trace amounts of explosives from aqueous solution.

Keywords: graphene, functionalization, fluorescence quenching, FRET, nitroexplosive detection

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Authors: Jin Young Kim, Kwon Kyoo Kang

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The SGR1 (STAYGREEN1) protein is a critical regulator of plant leaves in chlorophyll degradation and senescence. The functions and mechanisms of tomato SGR1 action are poorly understood and worthy of further investigation. To investigate the function of the SGR1 gene, we generated a SGR1-knockout (KO) null line via clustered regularly interspaced short palindromic repeats (CRISPR)/Cas9-mediated gene editing and conducted RNA sequencing and gas chromatography tandem mass spectrometry (GC-MS/MS) analysis to identify the differentially expressed genes. The SlSGR1 (Solanum lycopersicum SGR1) knockout null line clearly showed a turbid brown color with significantly higher chlorophyll and carotenoid content compared to wild-type (WT) fruit. Differential gene expression analysis revealed 728 differentially expressed genes (DEGs) between WT and sgr1 #1-6 line, including 263 and 465 downregulated and upregulated genes, respectively, for which fold change was >2, and the adjusted p-value was <0.05. Most of the DEGs were related to photosynthesis and chloroplast function. In addition, the pigment, carotenoid changes in sgr1 #1-6 line was accumulated of key primary metabolites such as sucrose and its derivatives (fructose, galactinol, raffinose), glycolytic intermediates (glucose, G6P, Fru6P) and tricarboxylic acid cycle (TCA) intermediates (malate and fumarate). Taken together, the transcriptome and metabolite profiles of SGR1-KO lines presented here provide evidence for the mechanisms underlying the effects of SGR1 and molecular pathways involved in chlorophyll degradation and carotenoid biosynthesis.

Keywords: tomato, CRISPR/Cas9, null line, RNA-sequencing, metabolite profiling

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Authors: Norhan H. Mahdally, Bathini Thissera Riham A. ElShiekh, Noha M. Elhosseiny, Mona T. Kashef, Ali M. El Halawany, Mostafa E. Rateb, Ahmed S. Attia

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Multidrug-resistant (MDR) pathogens pose a global threat to healthcare settings. The exhaustion of the current antibiotic arsenal and the scarcity of new antimicrobials in the pipeline aggravate this threat and necessitate a prompt and effective response. This study focused on two major pathogens that can cause serious infections: carbapenem-resistant Acinetobacter baumannii (CRAB) and methicillin-resistant Staphylococcus aureus (MRSA). Multiple soil isolates were collected from several locations throughout Egypt and screened for their conventional and non-conventional antimicrobial activities against MDR pathogens. One isolate exhibited potent antimicrobial activity and was subjected to multiple rounds of fractionation. After fermentation and bio-guided fractionation, we identified pure microbial secondary metabolites with two scaffolds that exhibited promising effects against CRAB and MRSA. Scaling up and chemical synthesis of derivatives of the identified metabolite resulted in obtaining a more potent derivative, which we designated as 2HP. Cytotoxicity studies indicated that 2HP is well-tolerated by human cells. Ongoing work is focusing on formulating the new compound into a nano-formulation to enhance its delivery. Also, to have a better idea about how this compound works, a proteomic approach is currently underway. Our findings suggest that 2HP is a potential new broad-spectrum antimicrobial agent. Further studies are needed to confirm these findings and to develop 2HP into a safe and effective treatment for MDR infections.

Keywords: broad-spectrum antimicrobials, carbapenem-resistant acinetobacter baumannii, drug discovery, methicillin-resistant staphylococcus aureus, multidrug-resistant, natural products

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Authors: José Alberto García Fernández, Zhimin Du, Xinqiao Jin

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Nowadays, data center industry faces strong challenges for increasing the speed and data processing capacities while at the same time is trying to keep their devices a suitable working temperature without penalizing that capacity. Consequently, the cooling systems of this kind of facilities use a large amount of energy to dissipate the heat generated inside the servers, and developing new cooling techniques or perfecting those already existing would be a great advance in this type of industry. The installation of a temperature sensor matrix distributed in the structure of each server would provide the necessary information for collecting the required data for obtaining a temperature profile instantly inside them. However, the number of temperature probes required to obtain the temperature profiles with sufficient accuracy is very high and expensive. Therefore, other less intrusive techniques are employed where each point that characterizes the server temperature profile is obtained by solving differential equations through simulation methods, simplifying data collection techniques but increasing the time to obtain results. In order to reduce these calculation times, complicated and slow computational fluid dynamics simulations are replaced by simpler and faster finite element method simulations which solve the Burgers‘ equations by backward, forward and central discretization techniques after simplifying the energy and enthalpy conservation differential equations. The discretization methods employed for solving the first and second order derivatives of the obtained Burgers‘ equation after these simplifications are the key for obtaining results with greater or lesser accuracy regardless of the characteristic truncation error.

Keywords: Burgers' equations, CFD simulation, data center, discretization methods, FEM simulation, temperature profile

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Authors: Valiollah Babaeipour, Mahdi Rahaie

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food supplements are rich in specific nutrients and bioactive compounds that eliminate free radicals and improve cellular metabolism. The major bioactive compounds are found in bran and cereal sprouts. Secondary metabolites of these microorganisms have antioxidant properties that can be used alone or in combination with chemotherapy and radiation therapy to treat cancer. Biologically active compounds such as benzoquinone derivatives extracted from fermented wheat germ extract (FWGE) have several positive effects on the overall state of human health and strengthen the immune system. The present work describes the discontinuous fermentation of raw wheat germ for FWGE production through the simultaneous culture process using the probiotic strains of Saccharomyces cerevisiae, Lactobacillus plantarum, and the possibility of using solid waste. To increase production efficiency, first to select important factors in the optimization of each fermentation process, using a factorial statistical scheme of stirring fraction (120 to 200 rpm), dilution of solids to solvent (1 to 8-12), fermentation time (16 to 24 hours) and strain to wheat germ ratio (20% to 50%) were studied and then simultaneous culture was performed to increase the yields of 2 and 6 dimethoxybenzoquinone (2,6-DMBQ). Since 2 and 6 dimethoxy benzoquinone were fermented as the main biologically active compound in wheat germ extract, UV-Vis analysis was performed to confirm the presence of 2 and 6 dimethoxy benzoquinone in the final product. In addition, 2,6-DMBQ of some products was isolated in a non-polar C-18 column and quantified using high performance liquid chromatography (HPLC). Based on our findings, it can be concluded that the increase of 2 and 6 dimethoxybenzoquinone in the simultaneous culture of Saccharomyces cerevisiae - Lactobacillus plantarum compared to pure culture of Saccharomyces cerevisiae (from 1.89 mg / g) to 28.9% (2.66 mg / g) Increased.

Keywords: wheat germ, FWGE, saccharomyces cerevisiae, lactobacillus plantarum, co-culture, 2, 6-DMBQ

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Authors: Musaab Mohammed Ahmed Ali, Vladimir Vodichev

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work deals with an universal control technique or single controller for linear and nonlinear stabilization and tracing control systems. These systems may be structured as SISO and MIMO. Parameters of controlled plants can vary over a wide range. Introduced a novel control systems design method, construction of stable platform orbits using derivative balance, solved transfer function stability preservation problem of linear system under partial substitution of a rational function. Universal controller is proposed as a polar system with the multiple orbits to simplify design procedure, where each orbit represent single order of controller transfer function. Designed controller consist of proportional, integral, derivative terms and multiple feedback and feedforward loops. The controller parameters synthesis method is presented. In generally, controller parameters depend on new polynomial equation where all parameters have a relationship with each other and have fixed values without requirements of retuning. The simulation results show that the proposed universal controller can stabilize infinity number of linear and nonlinear plants and shaping desired previously ordered performance. It has been proven that sensor errors and poor performance will be completely compensated and cannot affect system performance. Disturbances and noises effect on the controller loop will be fully rejected. Technical and economic effect of using proposed controller has been investigated and compared to adaptive, predictive, and robust controllers. The economic analysis shows the advantage of single controller with fixed parameters to drive infinity numbers of plants compared to above mentioned control techniques.

Keywords: derivative balance, fixed parameters, stable platform, universal control

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Authors: Maira C. M. Fonseca, Maria Aparecida N. Sediyama, Rosana Goncalves R. das Dores, Sanzio Mollica Vidigal, Alberto C. P. Dias

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Among Brazilian plant diversity, many species are used as food and considered minor crops (non-conventional plant foods) (NCPF). Arrowroot (Maranta arundinacea) is a NCPF from which starch is extracted from rhizome do not have gluten. Thus, arrowroot flower starch can be consumed by celiac people. Additional, some medicinal and functional proprieties are assigned to arrowroot leaves which currently are underutilized. In Brazil, it’s cultivated mainly by small scale farmers and there is no specific recommendation for fertilization. This work aimed to determinate the best fertilization for rhizome production and to verify its influence in phenolic composition and antioxidant activity of leaf extracts. Two arrowroot varieties, “Common” and “Seta”, were cultivated in organic system at state of Minas Gerais, Brazil, using cattle manure with three levels of nitrogen (N) (0, 300 and 900 kg N ha-1). The experiment design was in randomized block with four replicates. The highest production of rhizomes in both varieties, “Common” (38198.24 kg ha-1) and “Seta” (43567.71 kg ha-1), were obtained with the use of 300 kg N ha-1. With this fertilization, the total aerial part, petiole and leaf production in the varieties were respectively: “Common” (190.312 kg ha-1; 159.312 kg ha-1; 31.100 kg ha-1) and “Seta” (207.656 kg ha-1; 180.539 kg ha-1; 27.062 kg ha-1). Methanolic leaf extracts were analysed by HPLC-DAD. The major phenolic compounds found were caffeioylquinic acids, p-coumaric derivatives and flavonoids. In general, the production of these compounds significantly decreases with the increase levels of nitrogen (900 kg N ha-1). With 300 kg N ha-1 the phenolic production was similar to control. The antioxidant activity was evaluated using DPPH method and was detected around 60% of radical scavenging when 0.1 mg/mL of plant extracts were used. We concluded that fertilization with 300 kg N ha-1 increased arrowroot rhizome production, maintaining phenolic compounds yield at leaves.

Keywords: antioxidant activity, non-conventional plants, organic fertilization, phenolic compounds

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Authors: Adamu S. Salawu, Ibrahim O. Isah

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Direct solution to several forms of fourth-order ordinary differential equations is not easily obtained without first reducing them to a system of first-order equations. Thus, numerical methods are being developed with the underlying techniques in the literature, which seeks to approximate some classes of fourth-order initial value problems with admissible error bounds. Multistep methods present a great advantage of the ease of implementation but with a setback of several functions evaluation for every stage of implementation. However, hybrid methods conventionally show a slightly higher order of truncation for any k-step linear multistep method, with the possibility of obtaining solutions at off mesh points within the interval of solution. In the light of the foregoing, we propose the continuous form of a hybrid multistep method with Chebyshev polynomial as a basis function for the numerical integration of fourth-order initial value problems of ordinary differential equations. The basis function is interpolated and collocated at some points on the interval [0, 2] to yield a system of equations, which is solved to obtain the unknowns of the approximating polynomial. The continuous form obtained, its first and second derivatives are evaluated at carefully chosen points to obtain the proposed block method needed to directly approximate fourth-order initial value problems. The method is analyzed for convergence. Implementation of the method is done by conducting numerical experiments on some test problems. The outcome of the implementation of the method suggests that the method performs well on problems with oscillatory or trigonometric terms since the approximations at several points on the solution domain did not deviate too far from the theoretical solutions. The method also shows better performance compared with an existing hybrid method when implemented on a larger interval of solution.

Keywords: Chebyshev polynomial, collocation, hybrid multistep method, initial value problems, interpolation

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Authors: S. Ahmed John

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Marine forms-bacteria, actinobacteria, cynobacteria, fungi, microalgae, seaweeds mangroves and other halophytes an extremely important oceanic resources and constituting over 90% of the oceanic biomass. The marine natural products have lead to the discovery of many compounds considered worthy for clinical applications. The marine sources have the highest probability of yielding natural products. Natural derivatives play an important role to prevent the cancer incidences as synthetic drug transformation in mangrove. 28.12% of anticancer compound extracted from the mangroves. Exchocaria agollocha has the anti cancer compounds. The present investigation reveals the potential of the Exchocaria agollocha with biotechnological applications for anti cancer, antimicrobial drug discovery, environmental remediation, and developing new resources for the industrial process. The anti-cancer activity of Exchocaria agollocha was screened from 3.906 to 1000 µg/ml of concentration with the dilution leads to 1:1 to 1:128 following methanol and chloroform extracts. The cell viability in the Exchocaria agollocha was maximum at the lower concentration where as low at the higher concentration of methanol and chloroform extracts when compare to control. At 3.906 concentration, 85.32 and 81.96 of cell viability was found at 1:128 dilution of methanol and chloroform extracts respectively. At the concentration of 31.25 following 1:16 dilution, the cell viability was 65.55 in methanol and 45.55 in chloroform extracts. However, at the higher concentration, the cell viability 22.35 and 8.12 was recorded in the extracts of methanol and chloroform. The cell viability was more in methanol when compare to chloroform extracts at lower concentration. The present findings gives current trends in screening and the activity analysis of metabolites from mangrove resources and to expose the models to bring a new sustain for tackling cancer. Bioactive compounds of Exchocaria agollocha have extensive use in treatment of many diseases and serve as a compound and templates for synthetic modification.

Keywords: bio-active product, compounds, natural products and microalgae

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Authors: Rui He, Seung-Eun Baik, Min-Jae Lee, Myong-Hoon Lee

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The polarizer is one of the most essential optical elements in LCDs. Currently, the most widely used polarizers for LCD is the derivatives of the H-sheet polarizer. There is a need for coatable polarizers which are much thinner and more stable than H-sheet polarizers. One possible approach to obtain thin, stable, and coatable polarizers is based on the use of highly ordered guest-host system. In our research, we aimed to fabricate coatable polarizer based on highly ordered liquid crystalline monomer and dichroic dye ‘guest-host’ system, in which the anisotropic absorption of light could be achieved by aligning a dichroic dye (guest) in the cooperative motion of the ordered liquid crystal (host) molecules. Firstly, we designed and synthesized a new reactive liquid crystalline monomer containing polymerizable acrylate groups as the ‘host’ material. The structure was confirmed by 1H-NMR and IR spectroscopy. The liquid crystalline behavior was studied by differential scanning calorimetry (DSC) and polarized optical microscopy (POM). It was confirmed that the monomers possess highly ordered smectic phase at relatively low temperature. Then, the photocurable ‘guest-host’ system was prepared by mixing the liquid crystalline monomer, dichroic dye and photoinitiator. Coatable polarizers were fabricated by spin-coating above mixture on a substrate with alignment layer. The in-situ photopolymerization was carried out at room temperature by irradiating UV light, resulting in the formation of crosslinked structure that stabilized the aligned dichroic dye molecules. Finally, the dichroic ratio (DR), order parameter (S) and polarization efficiency (PE) were determined by polarized UV/Vis spectroscopy. We prepared the coatable polarizers by using different type of dichroic dyes to meet the requirement of display application. The results reveal that the coatable polarizers at a thickness of 8μm exhibited DR=12~17 and relatively high PE (>96%) with the highest PE=99.3%, which possess potential for the LCD or flexible display applications.

Keywords: coatable polarizer, display, guest-host, liquid crystal

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Authors: Fatima Bouazza, Rachida Hassikou, Lamiae Amallah, Jihane Ennadir, Khadija Khedid

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This study evaluated the in vitro resistance and susceptibility of Enterobacteriaceae (Escherichia coli and Klebsiella oxytoca strains) and Staphylococci strains, isolated from sheep’s milk, against antibiotics and essential oils from Thymus satureioides and Mentha pulegium. Antibiotic resistance tests were done using disc diffusion while essential oils were extracted by steam distillation, and yields were calculated relative to plant dry matter. Gas chromatography-mass Spectrometry (GC-MS) was used to analyze each oil's chemical composition. The AMC, CTX, FOX, NA, CN, CIP, and OFX were very effective against the E. coli strains tested. Half of the strains were resistant to AMC, 60% to TIC, and 80% to TE. The K. oxytoca was resistant against AMC, FOX, and TIC (100%). Antibiotic-resistant testing on Staphylococci strains indicated Staphylococcus capitis and Staphylococcus chromogenes as the most sensitive. Staphylococcus aureus, Staphylococcus xylosus, and Staphylococcus cohnii ureal exhibited less resistance to OX, TE, PT, E, and P. The M. pulegium resulted in a higher yield of essential oil of 3.2% oil compared to T. satureioides with only 1.85% yield. Staphylococcus aureus, Staphylococcus xylosus, and Staphylococcus cohnii ureal had lower OX, TE, PT, E, and P resistance. M. pulegium yielded 3.2% essential oil compared to 1.85% for T. satureioides. The monoterpene oxygenated derivatives, monoterpene hydrocarbons, and phenols are found in essential oil extracts. T. satureioides essential oil had high antibacterial activity even at low concentrations (0.2; 0.55 g/mL). The Minimal Bactericidal Concentration (MBC) values indicate that the essential oils from the plants analyzed had bactericidal effects on all strains tested and are similar to the Minimal Inhibitory Concentration (MIC) values. The high antibacterial properties of these medicinal plants, against bacteria isolated from sheep’s milk, provide an opportunity to use these medicinal plants in the breeding sector as additives and preservatives in the dairy industry.

Keywords: antibiotic resistance, medicinal plants, essential oils, enterobacteriaceae, staphylococci, sheep milk

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Authors: Smriti, Ajeet Kumar

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We present a variant of the Irving-Kirkwood procedure to obtain the microscopic expressions of the cross-section averaged continuum fields such as internal force and moment in one-dimensional nanostructures in the non-equilibrium setting. In one-dimensional continuum theories for slender bodies, we deal with quantities such as mass, linear momentum, angular momentum, and strain energy densities, all defined per unit length. These quantities are obtained by integrating the corresponding pointwise (per unit volume) quantities over the cross-section of the slender body. However, no well-defined cross-section exists for these nanostructures at finite temperature. We thus define the cross-section of a nanorod to be an infinite plane which is fixed in space even when time progresses and defines the above continuum quantities by integrating the pointwise microscopic quantities over this infinite plane. The method yields explicit expressions of both the potential and kinetic parts of the above quantities. We further specialize in these expressions for helically repeating one-dimensional nanostructures in order to use them in molecular dynamics study of extension, torsion, and bending of such nanostructures. As, the Irving-Kirkwood procedure does not yield expressions of stiffnesses, we resort to a thermodynamic equilibrium approach to obtain the expressions of axial force, twisting moment, bending moment, and the associated stiffnesses by taking the first and second derivatives of the Helmholtz free energy with respect to conjugate strain measures. The equilibrium approach yields expressions independent of kinetic terms. We then establish the equivalence of the expressions obtained using the two approaches. The derived expressions are used to understand the extension, torsion, and bending of single-walled carbon nanotubes at non-zero temperatures.

Keywords: thermoelasticity, molecular dynamics, one dimensional nanostructures, nanotube buckling

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Authors: Vladimir Zobov, Nail Nazarov, Alexandra Vyshtakalyuk, Vyacheslav Semenov, Irina Galyametdinova, Vladimir Reznik

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The aim of this study was to investigate hepatoprotective properties of the Xymedon derivative L-ascorbate 1- (2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropyrimidine-2-one (XD), which exhibits high efficiency as actoprotector. The study was carried out on 68 male albino rats weighing 250-400 g using preventive exposure to the test preparation. Effectiveness of XD win comparison with effectiveness of Xymedon (original substance) after administration of the compounds in identical doses. Maximum dose was 20 mg/kg. The animals orally received Xymedon or its derivative in doses of 10 and 20 mg/kg over 4 days. In 1-1.5 h after drug administration, CCl4 in vegetable oil (1:1) in a dose of 2 ml/kg. Controls received CCl4 but without hepatoprotectors. Intact control group consisted of rats, not receiving CCl4 or other compounds. The next day after the last administration of CCl4 and compounds under study animals were dehematized under ether anesthesia, blood and liver samples were taken for biochemical and histological analysis. Xymedon and XD administered according to the preventice scheme, exerted hepatoprotective effects: Xymedon — in the dose of 20 mg/kg, XD — in doses of 10 and 20 mg/kg. The drugs under study had different effects on liver condition, affected by induction with CCl4. Xymedon had a more pronounced effect both on the ALT level, which can be elevated not only due to destructive changes in hepatocytes, but also as a cholestasis manifestation, and on the serum total protein level, which reflects protein synthesis in liver. XD had a more pronounced effect on AST level, which is one of the markers of hepatocyte damage. Lower effective dose of XD — 10 mg/kg, compared to Xymedon effective according to, and its pronounced effect on AST, the hepatocyte cytolysis marker, is indicative of its higher preventive effectiveness, compared to Xymedon. This work was performed with the financial support of Russian Science Foundation (grant No: 14-50-00014).

Keywords: hepatoprotectors, pyrimidine derivatives, toxic liver damage, xymedon

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Authors: Mark Joseph Quinto, Roan Beronilla, Guiller Damian, Eliza Camaso, Ronaldo Alberto

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Forest inventories are essential to assess the composition, structure and distribution of forest vegetation that can be used as baseline information for management decisions. Classical forest inventory is labor intensive and time-consuming and sometimes even dangerous. The use of Light Detection and Ranging (LiDAR) in forest inventory would improve and overcome these restrictions. This study was conducted to determine the possibility of using LiDAR derived data in extracting high accuracy forest biophysical parameters and as a non-destructive method for forest status analysis of San Manual, Pangasinan. Forest resources extraction was carried out using LAS tools, GIS, Envi and .bat scripts with the available LiDAR data. The process includes the generation of derivatives such as Digital Terrain Model (DTM), Canopy Height Model (CHM) and Canopy Cover Model (CCM) in .bat scripts followed by the generation of 17 composite bands to be used in the extraction of forest classification covers using ENVI 4.8 and GIS software. The Diameter in Breast Height (DBH), Above Ground Biomass (AGB) and Carbon Stock (CS) were estimated for each classified forest cover and Tree Count Extraction was carried out using GIS. Subsequently, field validation was conducted for accuracy assessment. Results showed that the forest of San Manuel has 73% Forest Cover, which is relatively much higher as compared to the 10% canopy cover requirement. On the extracted canopy height, 80% of the tree’s height ranges from 12 m to 17 m. CS of the three forest covers based on the AGB were: 20819.59 kg/20x20 m for closed broadleaf, 8609.82 kg/20x20 m for broadleaf plantation and 15545.57 kg/20x20m for open broadleaf. Average tree counts for the tree forest plantation was 413 trees/ha. As such, the forest of San Manuel has high percent forest cover and high CS.

Keywords: carbon stock, forest inventory, LiDAR, tree count

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Authors: Othmane Essahili, Mohamed Ilsouk, Carine Duhayon, Omar Moudam

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Due to their excellent and promising properties, a great deal of attention has recently been devoted to luminescent materials, particularly those utilizing rare earth elements. These materials play an essential role in low-cost energy conversion technology applications, such as luminescent solar concentrators (LSCs). They also have potential applications in Agri-PV systems and smart building windows. Luminescent materials based on europium (III) complexes are known for their high luminescence efficiency, long fluorescence lifetimes, and sharp emission bands. However, they present certain drawbacks related to their limited absorption capacity due to the forbidden 4f-4f electronic transitions. To address these drawbacks, using β-diketonate ligands as sensitizers appears as a promising solution to enhance luminescence intensity through the antenna effect, where the ligand's excited energy is transferred to the europium ions. In this study, we synthesized β-diketonate-based europium complexes with phenanthroline derivatives, modified with various methyl groups, to examine their effects on the complexes' stability in poly(methyl methacrylate) (PMMA) films. Our findings reveal that these complexes exhibit remarkable red emission and high photoluminescence quantum yield. Stability tests under different conditions for 1200 hours showed that complexes with a higher number of methyl substitutions offer improved photoluminescent stability and resistance to degradation, particularly in outdoor settings. This research underscores the potential of chemically tuned phenanthroline ligands in developing stable, efficient luminescent materials for future optoelectronic devices, including efficient and durable LSCs.

Keywords: luminescent materials, photochemistry, luminescent solar concentrators, β-diketonate-based europium complexes

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Authors: Vikash Yadav, Ashish Arora

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Microorganisms have self-defense mechanisms to protect themselves from toxic environments. Phenolic acid decarboxylase(pad) is responsible for the defense against toxicity caused by phenolic acids, converting them into less toxic vinyl derivatives. The transcription of the pad gene is regulated by a negative transcription factor, phenolic acid decarboxylase regulators (PadR), in a substrate-inducible manner. The PadR family members share the conserved DNA-binding features and interact with the operator DNA using a winged helix-turn-helix (wHTH) motif, which contains a three-helix motif and a β-stranded wing. The members of this family function as transcriptional regulators that are involved in various cellular survival processes, such as toxin production, detoxification, multidrug resistance, antibiotic biosynthesis, and carbon catabolism. Rv1176 of Mycobacterium tuberculosis H37Rv has been assigned to the PadR family protein that remains to be structurally and functionally uncharacterized. To reveal the structural mechanism by which Rv1176 could regulates effector-responsive transcription, several experiments were performed, including Electrophoretic Mobility Shift Assay (EMSA) for DNA protein interaction, differential scanning calorimetry (DSC) and Differential Scanning Fluorimetry (DSF) for temperature and ligand-dependent protein stability, Circular Dichroism (CD) spectroscopy for secondary structure analysis. Further, to evaluate the functional role of Rv1176, the intracellular survival of recombinant M. smegmatis was examined in murine macrophage cell line J774A.1 and different stressed conditions like oxidative, pH, and nutritive stress. All these studies demonstrated that Rv1176 could behave as a transcription regulator and its expression in recombinant M. smegmatis increases intracellular survival.

Keywords: EMSA, Mycobacterium tuberculosis, PadR family protein, transcriptional regulator

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Authors: Maliheh Rezaei

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As demand for learning English as the global language remains high, scholars are increasingly encouraged to explore the potential of this medium for creating hegemony and positive changes in human communities. This makes English Language teachers the potential agents of positive change who play a major role in fostering the culture of peace in their classes. The purpose of this literature review was thus evaluating the implementation of peace pedagogies by English language teachers. More specifically, it addressed a) the role and characteristics of English language teachers as peace agents and b) the pedagogies that they used to construct the culture of peace. Literature review was used, and several inclusion criteria were applied. Only papers published in English, which contained the keywords of English language teaching (ELT) and other related terms and acronyms such as teaching English to speakers of other languages, and teaching English as a second/foreign language as well as peace, peace education, and similar derivatives such ‘peacebuilding’ in their title and/or abstract were included in this review. Moreover, only papers that dealt with the actual implementation of peace education theories were investigated. Findings highlighted that most English language teachers relied on pedagogies adopted from social justice, global citizenship, and positive psychology. They specifically aimed to foster positive human traits such as resilience, empathy, and reflection that were also believed to play an important role in peacebuilding efforts. Nevertheless, the role of English language teachers in educating for peace was found to be peripheral. The main challenge to incorporate the tenets of peace education was the shortage of English language teachers who were skilled and qualified enough to incorporate and promote the culture of peace in their classes. This literature review presents the body of research that has linked peace education to ELT; therefore, it informs language teachers about the potential roles they have in creating a peaceful and sustainable future. It also presents them with more effective pedagogies and practices to successfully integrate peace-related activities in their classes.

Keywords: English language teachers, English language teaching, culture of peace, peace pedagogies

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Authors: Junfeng Yan, Wenkui Hou

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Prognostics and Health Management (PHM) is a technology to monitor the equipment status and predict impending faults. It is used to predict the potential fault and provide fault information and track trends of system degradation by capturing characteristics signals. So how to detect characteristics signals is very important. The select of test point plays a very important role in detecting characteristics signal. Traditionally, we use dependency model to select the test point containing the most detecting information. But, facing the large complicated system, the dependency model is not built so easily sometimes and the greater trouble is how to calculate the matrix. Rely on this premise, the paper provide a highly effective method to select test point without dependency model. Because signal flow model is a diagnosis model based on failure mode, which focuses on system’s failure mode and the dependency relationship between the test points and faults. In the signal flow model, a fault information can flow from the beginning to the end. According to the signal flow model, we can find out location and structure information of every test point and module. We break the signal flow model up into serial and parallel parts to obtain the final relationship function between the system’s testability or prediction metrics and test points. Further, through the partial derivatives operation, we can obtain every test point’s importance degree in determining the testability metrics, such as undetected rate, false alarm rate, untrusted rate. This contributes to installing the test point according to the real requirement and also provides a solid foundation for the Prognostics and Health Management. According to the real effect of the practical engineering application, the method is very efficient.

Keywords: false alarm rate, importance degree, signal flow model, undetected rate, untrusted rate

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Authors: Manish Khanra, Shashank Prabhu

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The decarbonization of hard-to-abate sectors is currently high on the agenda in the EU and its member states, as these sectors have substantial shares in overall GHG emissions while it is facing serious challenges to decarbonize. In particular, the aviation sector accounts for 2.8% of global anthropogenic CO₂ emissions. These emissions are anticipated to grow dramatically unless immediate mitigating efforts are implemented. Hydrogen and its derivatives based on renewable electricity can have a key role in the transition towards CO₂-neutral flights. The substantial shares of energy carriers in the form of drop-in fuel, direct combustion and Hydrogen-to-Electric are promising in most scenarios towards 2050. For creating appropriate policies to ramp up the production and utilisation of hydrogen commodities in the German aviation sector, a detailed analysis of the spatial distribution of supply-demand sites is essential. The objective of this research work is to assess the demand for hydrogen-based alternative fuels in the German aviation sector to achieve the perceived goal of the ‘Net Zero’ scenario by 2050. Here, the analysis of the technological pathways for the production and utilisation of these fuels in various aircraft options is conducted for reaching mitigation targets. Our method is based on data-driven bottom-up assessment, considering production and demand sites and their spatial distribution. The resulting energy demand and its spatial distribution with consideration of technology diffusion lead to a possible transition pathway of the aviation sector to meet short-term and long-term mitigation targets. Additionally, to achieve mitigation targets in this sector, costs and policy aspects are discussed, which would support decision-makers from airline industries, policymakers and the producers of energy commodities.

Keywords: the aviation sector, hard-to-abate sectors, hydrogen demand, alternative fuels, technological pathways, data-driven approach

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Authors: Chidiebere C. Agoha, Chukwuebuka N. Onwubuariri, Collins U.amasike, Tochukwu I. Mgbeojedo, Joy O. Njoku, Lawson J. Osaki, Ifeyinwa J. Ofoh, Francis B. Akiang, Dominic N. Anuforo

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In order to interpret the airborne magnetic data and evaluate the approximate location, depth, and geometry of the magnetic sources within Obudu area using the standard Euler deconvolution method, very high-resolution aeromagnetic data over the area was acquired, processed digitally and analyzed using Oasis Montaj 8.5 software. Data analysis and enhancement techniques, including reduction to the equator, horizontal derivative, first and second vertical derivatives, upward continuation and regional-residual separation, were carried out for the purpose of detailed data Interpretation. Standard Euler deconvolution for structural indices of 0, 1, 2, and 3 was also carried out and respective maps were obtained using the Euler deconvolution algorithm. Results show that the total magnetic intensity ranges from -122.9nT to 147.0nT, regional intensity varies between -106.9nT to 137.0nT, while residual intensity ranges between -51.5nT to 44.9nT clearly indicating the masking effect of deep-seated structures over surface and shallow subsurface magnetic materials. Results also indicated that the positive residual anomalies have an NE-SW orientation, which coincides with the trend of major geologic structures in the area. Euler deconvolution for all the considered structural indices has depth to magnetic sources ranging from the surface to more than 2000m. Interpretation of the various structural indices revealed the locations and depths of the source bodies and the existence of geologic models, including sills, dykes, pipes, and spherical structures. This area is characterized by intrusive and very shallow basement materials and represents an excellent prospect for solid mineral exploration and development.

Keywords: Euler deconvolution, horizontal derivative, Obudu, structural indices

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: Brigitta Bodnár, Lajos Kovács, Zoltán Kupihár

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The cancer cells require higher amount of nucleoside building blocks for their proliferation, therefore they have significantly higher uptake of nucleosides by the different nucleoside transporters. Therefore, the conjugation with nucleosides may significantly increase the efficiency and selectivity of potential active pharmaceutical ingredients. On the other hand, the advantage of using a nucleoside could be either the higher activity on targeted enzymes overrepresented in cancer cells or an enhanced cellular uptake of the bioconjugates in these cells compared to the healthy ones. This fact can be used to make the nucleosides, as targeting moieties covalently bound to anti-cancer drug molecules which can selectively accumulate in cancer cells. However, in order to form the nucleoside-drug conjugates, such nucleoside building blocks are needed, which can selectively be coupled to the drug molecules containing even a high number of diverse functional groups. One of the most selective conjugation techniques is the copper-catalyzed azide-alkyne click reaction that requires the presence of an alkyl group on one of the conjugated molecules and an azide group on the other. In case of nucleosides, the development of azide group is simpler for which the replacement of the 5'-hydroxy group is the most suitable. This transformation generally involves many side reactions and result in very low yields. In addition, during our experiments, the transformation of the 2'-deoxyguanosine to the corresponding 5'-deoxy-5’-azido-2’-deoxyguanosine could not be performed with any of the methods described in the literature. Therefore, we have tried to overcome these difficulties with not only using the traditional process based on the 2 step exchange of tosyl to azide, but also using the Mitsunobu reaction which requires only one step. However, this path proved to be unsuccessful in spite of the optimizing the reaction conditions. Finally, a method has been developed whereby the azide groups were incorporated into the 5’-position resulting in significantly better yields compared to all other previous methods, and we were able to produce all the four nucleoside derivatives.

Keywords: 5'-azidonucleosides, bioconjugate, click reaction, proliferation

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Authors: Wafa Jahouach-Rabai, Khouloud Ouerghi, Zohra Azzouz-Berriche, Faouzi Hosni

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Widely used organic products in the pharmaceutical industry have been detected in environmental systems, essentially carboxylic acids. In this purpose, the degradation efficiency of these contaminants was evaluated using an advanced oxidation process (AOP), namely ionization process as an alternative to conventional water treatment technologies. This process permitted the generation of radical reactions to directly degrade organic pollutants in wastewater. In fact, gamma irradiation of aqueous solutions produces several reactive radicals, essentially hydroxyl radical (OH), to destroy recalcitrant pollutants. Different concentrations of aqueous solutions of Fumaric acid (FA) were considered in this study (0.1-1 mmol/L), which were treated by irradiation doses from 1 to 15 kGy with 6.1 kGy/h rate by ionizing system in pilot scale (⁶⁰Co irradiator). Variations of main parameters influencing degradation efficiency versus absorbed doses were released in the aim to optimize total mineralization of considered pollutants. Preliminary degradation pathway until complete mineralization into CO₂ has been suggested based on detection of residual degradation derivatives using different techniques, namely high performance liquid chromatography (HPLC) and electron paramagnetic resonance spectroscopy (EPR). Results revealed total destruction of treated compound, which improve the efficiency of this process in water remediation. We investigated the reactivity of hydroxyl radicals generated by irradiation on dicarboxylic acid (FA) in aqueous solutions, leading to its degradation into other smaller molecules. In fact, gamma irradiation of FA leads to the formation of hydroxylated intermediates such as hydroxycarbonyl radical which were identified by EPR spectroscopy. Finally, pilot plant irradiation facilities improved the applicability of radiation technology on large scale.

Keywords: AOP, radiolysis, fumaric acid, gamma irradiation, hydroxyl radical, EPR, HPLC

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Authors: Ertuğ Yıldırım, Dile Kara, Salih Zeki Yıldız

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Metal containing polymers (MCPs) are macro molecules usually containing metal-ligand coordination units and are a multidisciplinary research field mainly based at the interface between coordination chemistry and polymer science. The progress of this area has also been reinforced by the growth of several other closely related disciplines including macro molecular engineering, crystal engineering, organic synthesis, supra molecular chemistry and colloidal and material science. Schiff base ligands are very effective in constructing supra molecular architectures such as coordination polymers, double helical and triple helical complexes. In addition, Schiff base derivatives incorporating a fluorescent moiety are appealing tools for optical sensing of metal ions. MCPs are well-known systems in which the combinations of local parameters are possible by means of fluoro metric techniques. Generally, without incorporation of the fluorescent groups with polymers is unspecific, and it is not useful to analyze their fluorescent properties. Therefore, it is necessary to prepare a new type epoxy polymers with fluorescent groups in terms of metal sensing prop and the other photo chemical applications. In the present study metal containing polymers were prepared via poly functional monomeric Schiff base metal chelate complexes in the presence of dis functional monomers such as diglycidyl ether Bisphenol A (DGEBA). The synthesized complexes and polymers were characterized by FTIR, UV-VIS and mass spectroscopies. The preparations of epoxy polymers have been carried out at 185 °C. The prepared composites having sharp and narrow excitation/emission properties are expected to be applicable in various systems such as heat-resistant polymers and photo voltaic devices. The prepared composite is also ideal for various applications, easily prepared, safe, and maintain good fluorescence properties.

Keywords: Schiff base ligands, crystal engineering, fluorescence properties, Metal Containing Polymers (MCPs)

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Authors: Laura Santagostini, Vittoria Guglielmi

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The meaning of the word 'Nature' (literally 'that which is about to be born') has accompanied researchers throughout their study of the environment and has led to the design of technical means to improve the properties of the soil, modifying its structure and/or consistency, thus favouring the emergence and growth of plants. These include soil improvers, i.e. any substance, natural or synthetic, mineral or organic, capable of modifying and improving the chemical, physical, biological and mechanical properties and characteristics of the soil. In particular, GCSCs (Green Composted Soil Conditioners) are soil conditioners produced through a controlled process of transforming selected organic green waste materials, such as clippings from the maintenance of ornamental greenery, crop residues and other plant waste. The use of GCSC in horticulture, fruit growing, industrial cultivation and nursery gardening is an active way to return organic carbon to the soil, thus limiting CO2 emissions and the production of greenhouse gases, and also to limit the environmental impact of peat extraction, which is normally used in these areas of application. With a view to distinguish between GCSC and peats and to assess what further contributions GCSC can provide to the soil and growing plants, we studied the behaviour of the two substrates by chromatographic techniques. After treating the individual soil improvers with different solvents, used individually or by applying a polarity gradient, the extracts obtained were analysed by HPLC and LCMS in order to assess their composition mainly from a qualitative point of view. Data obtained show in GCSC the presence of polyphenolic derivatives attributable to the degradation of plant material and potentially useful for the development and growth of young plants, while commercial peat-based products only sporadically showed the presence of recognisable molecules, confirming the lower complexity of the matrix under analysis. These results allowed us to distinguish the two different types of soil conditioner based on their chromatographic profiles.

Keywords: chromatographic profile, HPLC, polyphenols, soil conditioners

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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