Search results for: compound model

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

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Among hepatic pyrimidine used as a means of stimulating protein synthesis and recovery of liver cells in her damaged toxic and infectious etiology. When an experimental toxic hepatitis hepatoprotective activity detected some pyrimidine derivatives. There are literature data on oksimetiluratcila hepatoprotective effect. For analogs of pyrimidine nucleobases - drugs Methyluracilum pentoxy and hepatoprotective effect of weakly expressed. According to the American scientists broad spectrum of biological activity, including hepatoprotective properties, have a 2,4-dioxo-5-arilidenimino uracils. Influenced Xymedon medicinal preparation (1- (beta-hydroxyethyl) -4,6-dimethyl-1,2-dihydro-2-oksopirimidin) developed as a means of stimulating the regeneration of tissue revealed increased activity of microsomal oxidases human liver. In studies on the model of toxic liver damage in rats have shown hepatoprotective effect xymedon and stimulating its impact on the recovery of the liver tissue. Hepatoprotective properties of the new compound in the series of pyrimidine derivatives L-ascorbate 1-(2-hydroxyethyl)-4,6-dimethyl-1,2-dihydropirimidine-2-one synthesized on the basis Xymedon preparation were firstly investigated on rats under the carbon tetrachloride action. It was shown the differences of biochemical parameters from the reference value and severity of structural-morphological liver violations decreased in comparison with control group under the influence of the compound injected before exposure carbon tetrachloride. Hepatoprotective properties of the investigated compound were more pronounced in comparison with Xymedon.

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

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Authors: Hooman Rowshanaie

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The majority of green plants have 70%-90% water, this amount depend on age of plants, species, tissues of plants and also the environmental conditions that plants growth and development on it. Because of intense plant demanding to achieve the available water for growing and developing, always plants need a water sources and also mechanisms to retention the water and reduction water loss under critical situation and water deficit conditions otherwise the yield of plants would be decreased. Decreasing the yield depend on genotypes, intense of water deficit and also growth stage. Recently the mechanisms and also compound that have major role to water stress adaption of plants would be consideration. Osmotic adjustment is one of the most important mechanisms in terms of this field that many valuable researches focused on it because the majority of organic and inorganic solutes directly or even indirectly have pivotal role in this phenomenon. The contribution of OA to prevent water loss in response to water deficit and resistance to water stress taken to consideration recently and also the organic and inorganic compounds to OA tended has a high rate of significant.

Keywords: water deficit, drought stress, osmotic adjustment, organic compound, inorganic compound, solute

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Authors: Hui-Hsin Huang, Sheng-Tung Huang, Chi-Ming Lee, Chiao-Han Yen, Chun-Mao Lin

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At initiation stage, there are no symptoms at initiation stage; however, at late stage, patients suffer symptoms as soon as ovarian cancer metastasis. Moreover, ovarian cancer cells are resistant to some anti-ovarian cancer drugs in clinical. Thus, it is very important to find an effective treatment for resistant ovarian cancer. Anthraquinone derivatives are able to induce DNA damage and lead to cell apoptosis, so several derivatives have been used for clinical application. Therefore, to explore more effective anti-ovarian cancer drugs, this study investigates the mechanism of three new anthraquinone compounds bearing different functional groups to camptothecin-resistance ovarian cell line A2780R2000. Cell viability was determined by MTT assay after treating A2780R2000 with the three new anthraquinone compounds. The results indicated that IC50 values are 33.44μM (Compound I), 25.77μM (Compound II) and 24.59μM (Compound III). Next, through cell cycle analysis, the results demonstrated that three new anthraquinone compounds not only induced A2780R2000 cell cycle arrest at early stage but also apoptosis at late stage. Besides, through apoptosis assay, the results indicated new anthraquinone compound induced apoptosis at late stage. Furthermore, the results of western blot show that the three new anthraquinone compounds lead to A2780R2000 apoptosis through intrinsic pathway. Theses results suggested that three new anthraquinone compounds may be potential new drugs for clinical cancer treatment in the future.

Keywords: anthraquinone, camptothecin, resistance, ovarian cancer

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Authors: Irene Lami, Silvia Micheli, Jan Radimský, Joost van de Weijer

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The present study examines gender agreement in Italian compounds with "capo-". Compounds containing "capo-" as the first element is highly productive in Italian and are attested from the earliest stages of the language, with "capo" indicating a prominent role in a group. This type of compound has become progressively more productive over time, establishing itself in the language to indicate human referents with a leadership role over someone or something belonging to both subordinate and coordinate compound categories. In light of the debates on the use of inclusive language, especially with regard to female professional titles in Italian, the gender agreement of the word "capo" is investigated, which in addition to social resistance, also encounters etymological resistance. Regarding the gender agreement of the word "capo-" as the first element of compounds, in addition to social and etymological resistances, morphological constraints must also be considered. In our experiment, 190 native informants were asked to match the gender of the given the word in a sentence, thinking of female referents. The results confirm a scalar hypothesis of gender agreement (i.e., titles traditionally attributed to women > titles traditionally attributed to men > the word "capo" in isolation > the word "capo-" as an element of subordinate compound > the word “capo-“ as an element of a coordinate compound). A significant interplay with number marking is also shown, as words are inflected in gender when the trait +plural is present. Moreover, the results show that, contrary to what is prescriptively established, speakers do inflect the word "capo" according to gender, in limited instances, even when this is found as a compound element, even though to a lesser extent than words that only have social hinders and not etymological or morphological ones. The results appear to show that, although a morphological obstacle is visible, sociolinguistic claims seem to be able to divert these obstacles. This study appears particularly suitable for replication tests over the next few decades, which, if society opens up further to claims of inclusiveness, could further corroborate this trend.

Keywords: compounds, gender inflection, Italian, morphology

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Authors: Seyed Mehdi Razavi Khosroshahi

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In recent years a great deal of efforts has been made to find natural derivative compounds to replace it's with synthetic drugs, herbicides or pesticides for management of human health and agroecosystem programs. This process can lead to a reduction in environmental harmful effects of synthetic chemicals. Xanthotoxin, as a furanocoumarin compound, found in some genera of the Apiaceae family of plants. The current work focuses on some xanthotoxin cytotoxicity and antipathogenic activities. The results indicated that xanthotoxin showed strong cytotoxic effects against LNCaP cell line with the IC₅₀ value of 0.207 mg/ml in a dose-dependent manner. After treatments of the cell line with 0.1 mg/ml of the compound, the viability of the cells was reached to zero. The current study revealed that xanthotoxin displayed strong antifungal activity against human or plant pathogen fungi, Aspergillus fumigatus, Aspegillusn flavus and Fusarum graminearum with minimum inhibitory concentration values of 52-68 µg/ml. The compound exhibited antibacterial effects on some Erwinia and Xanthomonas species of bacteria, as well

Keywords: Xanthomonas, cytotoxic, antipathogen, LNCaP, Aspergillus fumigatus, spegillusn flavus

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Authors: Vidhu Mitha Goutham, Ruma Mukherjee

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The low availability of well-trained, unlimited, dynamic-access models for specific languages makes it hard for corporate users to adopt quick translation techniques and incorporate them into product solutions. As translation tasks increasingly require a dynamic sequence learning curve; stable, cost-free opensource models are scarce. We survey and compare current translation techniques and propose a modified sequence to sequence model repurposed with attention techniques. Sequence learning using an encoder-decoder model is now paving the path for higher precision levels in translation. Using a Convolutional Neural Network (CNN) encoder and a Recurrent Neural Network (RNN) decoder background, we use Fairseq tools to produce an end-to-end bilingually trained Spanish-English machine translation model including source language detection. We acquire competitive results using a duo-lingo-corpus trained model to provide for prospective, ready-made plug-in use for compound sentences and document translations. Our model serves a decent system for large, organizational data translation needs. While acknowledging its shortcomings and future scope, it also identifies itself as a well-optimized deep neural network model and solution.

Keywords: attention, encoder-decoder, Fairseq, Seq2Seq, Spanish, translation

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Authors: Vinod Nair, C. Sadasivan

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Beta-lactam antibiotics are the most frequently prescribed medications in modern medicine. The antibiotic resistance by the production of enzyme beta-lactamase is an important mechanism seen in microorganisms. Resistance to beta-lactams mediated by beta-lactamases can be overcome successfully with the use of beta-lactamase inhibitors. New generations of the antibiotics contain mostly synthetic compounds, and many side effects have been reported for them. Combinations of beta-lactam and beta-lactamase inhibitors have become one of the most successful antimicrobial strategies in the current scenario of bacterial infections. Plant-based drugs are very cheap and having lesser adverse effect than synthetic compounds. The synergistic effect of eugenol acetate with beta-lactams restores the activity of beta-lactams, allowing their continued clinical use. It is reported here the enhanced inhibitory effect of phytochemical, eugenol acetate, isolated from the plant Syzygium aromaticum with beta-lactams on beta-lactamase. The compound was found to have synergistic effect with the antibiotic amoxicillin against antibiotic-resistant strain of S.aureus. The enzyme was purified from the organism and incubated with the compound. The assay showed that the compound could inhibit the enzymatic activity of beta-lactamase. Modeling and molecular docking studies indicated that the compound can fit into the active site of beta-lactamase and can mask the important residue for hydrolysis of beta-lactams. The synergistic effects of eugenol acetate with beta-lactam antibiotics may justify, the use of these plant compounds for the preparation of β-lactamase inhibitors against β-lactam resistant S.aureus.

Keywords: betalactamase, eugenol acetate, synergistic effect, molecular modeling

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Authors: Houssem Ayari

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Sheet molding compounds (SMC) are high strength thermoset moulding materials reinforced with glass treated with thermocompression. SMC composites combine fibreglass resins and polyester/phenolic/vinyl and unsaturated acrylic to produce a high strength moulding compound. These materials are usually formulated to meet the performance requirements of the moulding part. In addition, the vinyl ester resins used in the new advanced SMC systems (A-SMC) have many desirable features, including mechanical properties comparable to epoxy, excellent chemical resistance and tensile resistance, and cost competitiveness. In this paper, a proposed model is used to take into account the Young modulus evolutions of advanced SMC systems (A-SMC) composite under fatigue tests. The proposed model and the used approach are in good agreement with the experimental results.

Keywords: composites SFRC, damage, fatigue, Mori-Tanaka

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Authors: S. N. Hussain, H. M. A. Asghar, H. Sattar, E. P. L. Roberts

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Arvia™ introduced a novel technology consisting of adsorption followed by electrochemical regeneration with a graphite intercalation compound adsorbent that takes place in a single unit. The adsorbed species may lead to the formation of intermediate by-products products due to incomplete mineralization during electrochemical regeneration. Therefore, the investigation of breakdown products due to incomplete oxidation is of great concern regarding the commercial applications of this process. In the present paper, the formation of the chlorinated breakdown products during continuous process of adsorption and electrochemical regeneration based on a graphite intercalation compound adsorbent has been investigated.

Keywords: GIC, adsorption, electrochemical regeneration, chlorphenols

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Authors: Pam Bitrus Marcus

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Compounds in Berom, a Niger-Congo language that is spoken in parts of central Nigeria, have been understudied, and the semantics of N-V nominal compounds have not been sufficiently delineated. This study describes the lexical classification of compounds in Berom and, specifically, examines the semantics of nominal compounds with N-V constituents. The study relied on a data set of 200 compounds that were drawn from Bere Naha (a newsletter publication in Berom). Contrary to the nominalization process in defining the lexical class of compounds in languages, the study revealed that verbal and adjectival classes of compounds are also attested in Berom and N-V nominal compounds have an agentive or locative interpretation that is not solely determined by the meaning of the constituents of the compound but by the context of the usage.

Keywords: berom, berom compounds, nominal compound, N-V compounds

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Authors: Ozlem Temiz Arpaci, Meryem Tasci, Hakan Goker

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Benzimidazole, a structural isostere of indol and purine nuclei that can interact with biopolymers, can be identified as master key. So that benzimidazole compounds are important fragments in medicinal chemistry because of their wide range of biological activities including antimicrobial activity. We planned to synthesize some benzimidazole compounds for developing new antimicrobial drug candidates. In this study, we put some heterocyclic rings on second position and an amidine group on the fifth position of benzimidazole ring and synthesized them using a multiple step procedure. For the synthesis of the compounds, as the first step, 4-chloro-3-nitrobenzonitrile was reacted with cyclohexylamine in dimethyl formamide. Imidate esters (compound 2) were then prepared with absolute ethanol saturated with dry HCl gas. These imidate esters which were not too stable were converted to compound 3 by passing ammonia gas through ethanol. At the Pd / C catalyst, the nitro group is reduced to the amine group (compound 4). Finally, various aldehyde derivatives were reacted with sodium metabisulfite addition products to give compound 5-20. Melting points were determined on a Buchi B-540 melting point apparatus in open capillary tubes and are uncorrected. Elemental analyses were done a Leco CHNS 932 elemental analyzer. 1H-NMR and 13C-NMR spectra were recorded on a Varian Mercury 400 MHz spectrometer using DMSO-d6. Mass spectra were acquired on a Waters Micromass ZQ using the ESI(+) method. The structures of them were supported by spectral data. The 1H-NMR, 13C NMR and mass spectra and elemental analysis results agree with those of the proposed structures. Antimicrobial activity studies of the synthesized compounds are under the investigation.

Keywords: benzimidazoles, synthesis, structure elucidation, antimicrobial

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Authors: Sylvain Caillol, Ghislain David

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Phenolic resins are industrially used in a wide range of applications from commodity and construction materials to high-technology aerospace industry. They are mainly produced from the reaction between phenolic compounds and formaldehyde. Nevertheless, formaldehyde is a highly volatile and hazardous compound, classified as a Carcinogenic, Mutagenic and Reprotoxic chemical (CMR). Vanillin is a bio-based and non-toxic aromatic aldehyde compound obtained from the abundant lignin resources. Also, its aromaticity is very interesting for the synthesis of phenolic resins with high thermal stability. However, because of the relatively low reactivity of its aldehyde function toward phenolic compounds, it has never been used to synthesize phenolic resins. We developed innovative functionalization reactions and designed new bio-based aromatic aldehyde compounds from vanillin. Those innovative compounds present improved reactivity toward phenolic compounds compared to vanillin. Moreover, they have target structures to synthesize highly cross-linked phenolic resins with high aromatic densities. We have obtained phenolic resins from substituted vanillin, thus without the use of any aldehyde compound classified as CMR. The analytical tests of the cured resins confirmed that those bio-based resins exhibit high levels of performance with high thermal stability and high rigidity properties

Keywords: phenolic resins, formaldehyde-free, vanillin, bio-based, non-toxic

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Authors: Mohammad A. M. Kewisha

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Xerophilic fungi , which are responsible for many cases of biodeterioration monuments, have been known as an interesting source of antimicrobial compounds. Sixty nine fungal strains, isolated from different localities and species inside Egyptian museums, were screened for antimicrobial activity against some bacterial species and unicellular fungi. The most potent antimicrobial activity was obtained by Asperigillus fumigatus which was identified by ITS4 ……. and showed activity against Staphylococcus aureus with 20 mm and C. albicans with18 mm of inhibition zone. Different parameters were optimized to enhance this activity. The culture grown under stationary conditions for 8 days at 30°C and pH 8 gave the best antimicrobial activity. Moreover, both starch and yeast extract showed the most suitable carbon and nitrogen sources, respectively. The antimicrobial compound was purified and subjected to spectroscopic characterization, which revealed that the antimicrobial compound might be 5,7 ethoxy, 4\,5\ methoxy isorhamnetin -3- O- galactoside. This study suggests that Aspergillus fumagates as a potential candidate offering a better scope for the production, purification and isolation of broad-spectrum antimicrobial compounds. These findings will facilitate the scale-up and further purification to ascertain the compounds responsible for antimicrobial activity, which can be exploited for the treatment of biodeterioration monuments and pharmaceutical applications.

Keywords: antimicrobial activity, asperigillus fumigatus, Identification by ITS4, Staphylococcus aureus, C.albicans

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Authors: Kowit Pimpuang

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Through analysis of the Pali-Sanskrit (PL-SKT) terms and their uses in reflecting political society of Thailand, the objectives of this study were to explore PL-SKT word formation and its semantic changes employed in the political society of Thailand and to explore the political reflection of Thai society through their uses. Conceptual framework of this study consists of (1) use of PL-SKT word formation namely, primary derivative (Kitaka), secondary derivative (Tathita), compound (Samasa) and prefix (Upasagga), (2) semantic changes namely; widening, narrowing and transferring of meaning, and (3) political reflection of Thai society. Qualitative method was employed in this study and data were collected from Thai Newspapers. It was found that there were uses of the four kinds of word formation in formatting the new political terms concerned namely, primary derivative, secondary derivative, compound and prefix leading by compound through the following three semantic changes; widening, narrowing and transferring, in order to make clear in understanding. Furthermore, PL-SKT terms were employed in reflecting Thai politics caused by democratic conflicts through the bureaucracy, plutocracy, businessocracy and juristocracy respectively. Later, there have been political business groups and their corruption problems in political society of Thailand.

Keywords: Pali, Sanskrit, reflection, politics, Thailand

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Authors: Spandan Sahu, Amiya Kumar Pati, Kishanjit Kumar Khatua

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River is our main source of water which is a form of open channel flow and the flow in open channel provides with many complex phenomenon of sciences that needs to be tackled such as the critical flow conditions, boundary shear stress and depth averaged velocity. During floods, part of a river is carried by the simple main channel and rest is carried by flood plains. For such compound asymmetric channels, the flow structure becomes complicated due to momentum exchange between main channel and adjoining flood plains. Distribution of boundary shear in subsections provides us with the concept of momentum transfer between the interface of main channel and the flood plains. Experimentally, to get better data with accurate results are very complex because of the complexity of the problem. Hence, CES software has been used to tackle the complex processes to determine the shear stresses at different sections of an open channel having asymmetric flood plains on both sides of the main channel and the results is compared with the symmetric flood plains for various geometrical shapes and flow conditions. Error analysis is also performed to know the degree of accuracy of the model implemented.

Keywords: depth average velocity, non prismatic compound channel, relative flow depth, velocity distribution

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Authors: Maryam Zahedifard, Fadhil Lafta Faraj, Nazia Abdul Majid, Hapipah Mohd Ali, Mahmood Ameen Abdulla

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The new quinazoline Schiff bases have been synthesized through condensation reaction of 2-aminobenzhydrazide with 5-bromosalicylaldehyde and 3-methoxy-5-bromosalicylaldehyde. The compound was investigated for anticancer activity against MCF-7 human breast cancer cell line. It demonstrated a remarkable antiproliferative effect, with an IC50 value of 3.41±0.34, after 72 hours of treatment. Most apoptosis morphological features in treated MCF-7 cells were observed by AO/PI staining. The results of cell cycle analysis indicate that compounds did not induce S and M phase arrest in cell after 24 hours of treatment. Furthermore, MCF-7 cells treated with compound subjected to apoptosis death, as exhibited by perturbation of mitochondrial membrane potential and cytochrome C release as well as increase in ROS generation. We also found activation of caspases 3/7 and -9. Moreover, acute toxicity results demonstrated the nontoxic nature of the compounds in mice. Our results showed the selected compound significantly induce apoptosis in MCF-7 cells via intrinsic pathway, which might be considered as a potential candidate for further in vivo and clinical breast cancer studies.

Keywords: quinazoline Schiff base, apoptosis, MCF-7, caspase, cell cycle, acute toxicity

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Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

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The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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Authors: J. Tomilla Ajayi, Werner E. Van Zyl

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This work presents an overview of the reaction of 2, 4-diferrocenyl-1, 3-dithiadiphosphetane-2, 4-disulfide (Ferrocenyl Lawesson’s reagent) with water to produce the non-symmetric, ferocenyl dithiophosphonic acid respectively in high yields. These acids were readily deprotonated by anhydrous Ammonia to yield the corresponding ammonium salt NH4S2PFcOH. These were complex to Ni (II) in molar ratio 1:1 and 1:2. The resulting complex from the reaction formed same compound with different isomers (Cis and Trans) and also compound with multimetallic coordination. Quality X-ray crystals were formed from THF/Ether. The compounds were characterized by 1H, 31P NMR, and FTIR. Bulk purity were confirmed by either ESI-MS or elemental analysis and The XRD images were obtained using single crystal X-ray crystallographic studies. The electrochemical investigation of the Compounds were carried out using cyclic voltammetry.

Keywords: ferrocenyl, dithiophosphonate, isomer, coordination

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Authors: Ahmad Abdi, M. Golzadeh Gangeraj, Alireza Barari, S. Shirali, S. Amini

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Aims: Diabetes is one of the common metabolic diseases in the world that has the dire adverse effects such as nephropathy, retinopathy and cardiovascular problems. Pharmaceutical and non-pharmaceutical strategies for control and treatment of diabetes are provided. Exercise and nutrition as non-drug strategies for the prevention and control of diabetes are considered. Exercises may increase oxidative stress and myocardium injury, thus it is necessary to take nutrition strategies to help diabetic athletes. Methods: This study was a semi-experimental research. Therefore, 24 men with type 2 diabetes were selected and randomly divided in four groups (1. control, 2. saffron extract, 3. aerobic exercises, 4. compound aerobic exercises and saffron extract). Saffron extract with 100 mg/day was used. Aerobic exercises, three days a week, for eight weeks, with 55-70% of maximum heart rate were performed. At the end, levels of Heart-type fatty acid-binding protein (HFABP) and Troponin T were measured. Data were analyzed by Paired t, One-way ANOVA and Tukey tests. Results: The serum Troponin T increased significantly in saffron extract, aerobic exercises and compound saffron extract -aerobic exercises in type 2 diabetic men(P=0.024, P =0.013, P=0.005 respectively). Saffron extract consumption (100 mg/day) and aerobic exercises did not significantly influence the serum HFABP (P =0.365, P =0.188 respectively). But serum HFABP decreased significantly in compound saffron extract -aerobic exercises group (P =0.003). Conclusions: Raised cardiac Troponin T and HFABP concentration accepted as the standard biochemical markers for the diagnosis of cardiac injury. Saffron intake may beneficially protect the myocardium from injuries. Compound saffron extract -aerobic exercises can decrease levels of Troponin T and HFABP in men with type 2 diabetes.

Keywords: Saffron, aerobic exercises, type 2 diabetes, HFABP, troponin T

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Authors: Mengsha Yin

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Extractable organic matter (EOM) from thirty-six biogenic gas source rocks from the Sanhu Depression in Qaidam Basin in northwestern China were obtained via Soxhlet extraction. Twenty-nine of them were conducted SARA (Saturates, Aromatics, Resins and Asphaltenes) separation for bulk composition analysis. Saturated and aromatic fractions of all the extractions were analyzed by Gas Chromatography-Mass Spectrometry (GC-MS) to investigate the compound compositions. More abundant n-alkanes, naphthalene, phenanthrene, dibenzothiophene and their alkylated products occur in samples in shallower depths. From 2000m downward, concentrations of these compounds increase sharply, and concentration ratios of more-over-less biodegradation susceptible compounds coincidently decrease dramatically. ∑iC15-16, 18-20/∑nC15-16, 18-20 and hopanoids/∑n-alkanes concentration ratios and mono- and tri-aromatic sterane concentrations and concentration ratios frequently fluctuate with depth rather than trend with it, reflecting effects from organic input and paleoenvironments other than biodegradation. Saturated and aromatic compound distributions on the saturates and aromatics total ion chromatogram (TIC) traces of samples display different degrees of biodegradation. Dramatic and simultaneous variations in compound concentrations and their ratios at 2000m and their changes with depth underneath cooperatively justified the crucial control of burial depth on organic matter biodegradation scales in source rocks and prompted the proposition that 2000m is the bottom depth boundary for active microbial activities in this study. The study helps to better curb the conditions where effective source rocks occur in terms of depth in the Sanhu biogenic gas fields and calls for additional attention to source rock pore size estimation during biogenic gas source rock appraisals.

Keywords: pore space, Sanhu depression, saturated and aromatic hydrocarbon compound concentration, source rock organic matter biodegradation, total ion chromatogram

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: A. Samer Ezeldin, Jwanda M. El Sarag

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Variation orders are of great importance in any construction project. Variation orders are defined as any change in the scope of works of a project that can be an addition omission, or even modification. This paper investigates the variation orders that occur during construction projects in Egypt. The literature review represents a comparison of causes of variation orders among Egypt, Tanzania, Nigeria, Malaysia and the United Kingdom. A classification of occurrence of variation orders due to owner related factors, consultant related factors and other factors are signified in the literature review. These classified events that lead to variation orders were introduced in a survey with 19 events to observe their frequency of occurrence, and their time and cost impacts. The survey data was obtained from 87 participants that included clients, consultants, and contractors and a database of 42 scenarios was created. A model is then developed to help assist project managers in predicting the frequency of variations and account for a budget for any additional costs and minimize any delays that can take place. Two experts with more than 25 years of experience were given the model to verify that the model was working effectively. The model was then validated on a residential compound that was completed in July 2016 to prove that the model actually produces acceptable results.

Keywords: construction, cost impact, Egypt, time impact, variation orders

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Authors: Golnar Hasheminasab, Mehrdad Faizi, Mona Khoramjouy

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Introduction: Benzodiazepines (BZDs) have pharmacological effects, including anxiolytic, sedative-hypnotic, anticonvulsant, and muscle relaxant properties. However, they have adverse effects such as interaction with alcohol, ataxia, impaired learning, and psychological and physical dependence. According to the structure of zolpidem and on the basis of the structure-activity relationship of BZD receptor ligands, six novel derivatives of 2-fluorobenzyloxy 4,6- diphenylpyramidin-2-ol have been synthesized. We studied the hypnotic, sedative, and anticonvulsant effects of the novel compounds. Method: In this study, we used male mice (18 to 25 g). All the substances were injected intraperitoneally. The hypnotic effect of the compounds was examined by pentobarbital induced sleeping test. The locomotor activities and sedative effects of the novel compounds were evaluated by open field and loss of righting reflex test, respectively. The anticonvulsant effects of the novel compounds were assessed by PTZ and MES tests. Results: In the pentobarbital induced sleeping and open field tests, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl) pyrimidine-2-ol with ED50=14.20 mg/kg and ED50=47.88 mg/kg, respectively, was the most effective compound. None of the novel compounds showed a significant anticonvulsant effect in the PTZ test. In MES test, compound 4-(2-((2-fluorobenzyl)oxy)phenyl)-6-(p-tolyl)pyrimidine-2-ol with ED50=12.92 mg/kg was the most effective compound. Flumazenil blocked the sedation and hypnosis of all the compounds. Conclusion: All of the novel derivatives showed significant sedative-hypnotic activities and caused the reduction of locomotor activities. The results show that the methyl lipophilic substitutes on the phenyl ring of 4,6-diphenylpyramidin-2-ol derivatives can increase the sedative and hypnotic effects of the derivatives. Flumazenil antagonized the sedative, and the hypnotic effects of the compounds indicate that BZD receptors are involved in the effects.

Keywords: BZD, sedative, hyptonic, anticonvulsant, zolpidem, MES, PTZ, benzodiazepine, locomotor activities, pentobarbital induced sleeping tests

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Authors: Osama H. Elsayed, Mohsen M. S. Asker, Mahmoud A. Swelim, Ibrahim H. Abbas, Aziza I. Attwa, Mohamed E. El Awady

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Hydroxy marilone C is a bioactive metabolite was produced from the culture broth of Streptomyces badius isolated from Egyptian soil. hydroxy marilone C was purified and fractionated by silica gel column with a gradient mobile phase dicloromethane (DCM) : Methanol then Sephadex LH-20 column using methanol as a mobile phase. It was subjected to many instruments as Infrared (IR), nuclear magnetic resonance (NMR), Mass spectroscopy (MS) and UV spectroscopy to the elucidation of its structure. It was evaluated for antioxidant, cytotoxicity against human alveolar basal epithelial cell line (A-549) and human breast adenocarcinoma cell line (MCF-7) and antiviral activities; showed that the maximum antioxidant activity was 78.8 % at 3000 µg/ml after 90 min. and the IC50 value against DPPH radical found about 1500 µg/ml after 60 min. By Using MTT assay the effect of the pure compound on the proliferation of A-549 cells and MCF-7 cells were 443 µg/ml and 147.9 µg/ml, respectively. While for detection of antiviral activity using Madin-Darby canine kidney (MDCK) cells the maximum cytotoxicity was at 27.9% and IC50 was 128.1µg/ml. The maximum concentration required for protecting 50% of the virus-infected cells against H1N1 viral cytopathogenicity (EC50) was 33.25% for 80 µg/ml. This results indicated that the hydroxy marilone C has a potential antitumor and antiviral activities.

Keywords: hydroxy marilone C, production, bioactive compound, Streptomyces badius

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Authors: Corazon Virtudazo-Ligaray, Mark Daniel G. de Luna, Meng-Wei Wan, Ming-Chun Lu

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A series of ternary compound catalyst with nanocomposites of ceria, tungsten trioxide and titania (CeO2-WOx-TiO2) with different WOx mole fraction (10, 20, 30, 40) have been synthesized by sol-gel method. These nanocomposite catalysts were used for oxidative extractive desulfurization of model fuel oil, which were composed of dibenzothiophene (DBT) dissolved in toluene. The 30% hydrogen peroxide, H2O2 was used as oxidant and acetonitrile as extractant. These catalysts were characterized by SEM-EDS to determine the morphology. Catalytic oxidation results show that the catalysts have high selectivity in refractory fuel oil with organo sulfur contents. The oxidative removal of DBT increases as the HPW content increases. The nanocomposites CeO2-WOx-TiO2 also shows high selectivity for DBT oxidation in the DBT–toluene acetonitrile system. The catalytic oxidative desulfurization ratio of model fuel reached to 100% with nanocomposites CeO2-WOx-TiO2 (35-30-35) mol percent catalyst nanocomposition under 333 K in 30 minutes.

Keywords: ceria, oxidative desulfurization, titania, phosphotungstic acid

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Authors: Mustapha A. Tijjani, Fanna I. Abdulrahman, Irfan Z. Khan, Umar K. Sandabe, Cong Li

Abstract:

Air dried sample V. doniana after collection and identification was extracted with ethanol and further partition with chloroform, ethyl acetate and n-butanol. Ethanolic extract (11.9g) was fractionated on a silica gel accelerated column chromatography using solvents such as n-hexane, ethyl acetate and methanol. Each eluent fractions (150ml aliquots) were collected and monitored with thin layer chromatography. Fractions with similar Rf values from same solvents system were pooled together. Phytochemical test of all the fractions were performed using standard procedure. Complete elution yielded 48 fractions (150ml/fraction) which were pooled to 24 fractions base on the Rf values. It was further recombined and 12 fractions were obtained on the basis on Rf values and coded Vd1 to Vd12 fractions. Vd8 was further eluted with ethylacetate and methanol and gave fourteen sub fractions Vd8-a, -Vd8-m. Fraction Vd8-a (56mg) gave a white crystal compound coded V1. It was further checked on TLC and observed under ultraviolet lamp and was found to give a single spot. The Rf values were calculated to be 0.433. The melting point was determined using Gallenkamp capillary melting point apparatus and found to be 241-243°C uncorrected. Characterization of the isolated compound coded V1 was done using FT-infra-red spectroscopy, HNMR, 13CNMR(1and 2D) and HRESI-MS. The IR spectrum of compound V1 shows prominent peaks that corresponds to OHstr (3365cm-1) and C=0 (1652cm-1) etc. This spectrum suggests that among the functional moiety in compound V1 are the carbonyl and hydroxyl group. The 1H NMR (400 MHz) spectrum of compound V1 in DMSO-d6 displayed five singlet signals at δ 0.72 (3H, s, H-18), 0.79 (3H, s, H-19), 1.03 (3H, s, H-21), 1.04 (3H, s, H-26), 1.06 (3H, s, H-27) each integrating for three protons indicating the five methyl functional groups present in the compound. It further showed a broad singlet at δ 5.58 integrated for 1 H due to an olefinic H-atom adjacent to the carbonyl carbon atom. Three signals at δ 3.10 (d, J = 9.0 Hz, H-22), 3.59 (m, 1H, 2H-a) and 3.72 (m, 1H, 3H-e), each integrating for one proton is due to oxymethine protons indicating that three oxymethine H-atoms are present in the compound. These all signals are characteristic to the ecdysteroid skeletons. The 13C-NMR spectrum showed the presence of 27 carbon atoms, suggesting that may be steroid skeleton. The DEPT-135 experiment showed the presence of five CH3, eight CH2, and seven CH groups, and seven quaternary C-atoms. The molecular formula was established as C27H44O7 by high resolution electron spray ionization-mass spectroscopy (HRESI-MS) positive ion mode m/z 481.3179. The signals in mass spectrum are 463, 445, and 427 peaks corresponding to losses of one, two, three, or four water molecules characteristic for ecdysterone skeleton reported in the literature. Based on the spectral analysis (HNMR, 13CNMR, DEPT, HMQC, IR, HRESI-MS) the compound V1 is thus concluded to have ecdysteriod skeleton and conclusively conforms with 2β, 3β 14α, 20R, 22R, 25-hexahydroxy-5 β cholest-7-ene-6- one, or 2, 3, 14, 20, 22, 25 hexahydroxy cholest-7-ene-6-one commonly known as 20-hydroxyecdysone.

Keywords: vitex, phytochemical, purification, isolation, chromatography, spectroscopy

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: Malek Mahmoudi, Jonas Keruckas, Dmytro Volyniuk, Jurate Simokaitiene, Juozas V. Grazulevicius

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Host materials have been discovered as one of the most appealing methods for harvesting triplet states in organic materials for application in organic light-emitting diodes (OLEDs). The ideal host-guest system for emission in thermally delayed fluorescence OLEDs with 20% guest concentration for efficient energy transfer has been demonstrated in the present investigation. In this work, 3,3'-bis[9-(4-fluorophenyl) carbazole] (bFPC) has been used as the host, which induces balanced charge carrier transport for high-efficiency OLEDs.For providing a complete characterization of the synthesized compound, photophysical, photoelectrical, charge-transporting, and electrochemical properties of the compound have been examined. Excited-state lifetimes and singlet-triplet energy gaps were measured for characterization of photophysical properties, while thermogravimetric analysis, as well as differential scanning calorimetry measurements, were performed for probing of electrochemical and thermal properties of the compound. The electrochemical properties of this compound were investigated by cyclic voltammetry (CV) method, and ionization potential (IPCV) value of 5.68 eV was observed. UV–Vis absorption and photoluminescence spectrum of a solution of the compound in toluene (10-5 M) showed maxima at 302 and 405 nm, respectively. Photoelectron emission spectrometry was used for the characterization of charge-injection properties of the studied compound in solid. The ionization potential of this material was found to be 5.78 eV, and time-of-flight measurement was used for testing charge-transporting properties and hole mobility estimated using this technique in a vacuum-deposited layer reached 4×10-4 cm2 V-1s-1. Since the compound with high charge mobilities was tested as a host in an organic light-emitting diode. The device was fabricated by successive deposition onto a pre-cleaned indium tin oxide (ITO) coated glass substrate under a vacuum of 10-6 Torr and consisting of an indium-tin-oxide anode, hole injection and transporting layer(MoO3, NPB), emitting layer with bFPC as a host and 4CzIPN (2,4,5,6-tetra(9-carbazolyl)isophthalonitrile) which is a new highly efficient green thermally activated delayed fluorescence (TADF) material as an emitter, an electron transporting layer(TPBi) and lithium fluoride layer topped with aluminum layer as a cathode exhibited the highest maximum current efficiency and power efficiency of 33.9 cd/A and 23.5 lm/W, respectively and the electroluminescence spectrum showed only a peak at 512nm. Furthermore, the new bicarbazole-based compound was tested as a host in thermally activated delayed fluorescence organic light-emitting diodes are reaching luminance of 25300 cd m-2 and external quantum efficiency of 10.1%. Interestingly, the turn-on voltage was low enough (3.8 V), and such a device can be used for highly efficient light sources.

Keywords: thermally-activated delayed fluorescence, host material, ionization energy, charge mobility, electroluminescence

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Authors: G. Wagner, R. Herrmann

Abstract:

Cytotoxic platinum compounds play a major role in the chemotherapy of a large number of human cancers. However, due to the severe side effects for the patient and other problems associated with their use, there is a need for the development of more efficient drugs and new methods for their selective delivery to the tumours. One way to achieve the latter could be in the use of nanoparticular substrates that can adsorb or chemically bind the drug. In the cell, the drug is supposed to be slowly released, either by physical desorption or by dissolution of the particle framework. Ideally, the cytotoxic properties of the platinum drug unfold only then, in the cancer cell and over a longer period of time due to the gradual release. In this paper, we report on our first steps in this direction. The binding properties of a series of cytotoxic Pt(II) oxadiazoline compounds to mesoporous silica particles has been studied by NMR and UV/vis spectroscopy. High loadings were achieved when the Pt(II) compound was relatively polar, and has been dissolved in a relatively nonpolar solvent before the silica was added. Typically, 6-10 hours were required for complete equilibration, suggesting the adsorption did not only occur to the outer surface but also to the interior of the pores. The untreated and Pt(II) loaded particles were characterised by C, H, N combustion analysis, BET/BJH nitrogen sorption, electron microscopy (REM and TEM) and EDX. With the latter methods we were able to demonstrate the homogenous distribution of the Pt(II) compound on and in the silica particles, and no Pt(II) bulk precipitate had formed. The in vitro cytotoxicity in a human cancer cell line (HeLa) has been determined for one of the new platinum compounds adsorbed to mesoporous silica particles of different size, and compared with the corresponding compound in solution. The IC50 data are similar in all cases, suggesting that the release of the Pt(II) compound was relatively fast and possibly occurred before the particles reached the cells. Overall, the platinum drug is chemically stable on silica and retained its activity upon prolonged storage.

Keywords: cytotoxicity, mesoporous silica, nanoparticles, platinum compounds

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Authors: M. Mirmohammadi, S. Taghdisi, F. Anali

Abstract:

Gossypol is a yellow anti-nutritional compound found in the cotton plant. This substance exists in the cottonseed and other parts of the cotton plant, such as bark, leaves, and stems. Chemically, gossypol is a very active polyphenolic aldehyde compound, and due to this polyphenolic structure, it has antioxidant and therapeutic properties. On the other hand, this compound, especially in free form, has many toxic effects, that its excessive consumption can be very dangerous for humans and animals. In this study, gossypol was extracted as a derivative compound of gossypol acetic acid from cottonseed using the n-hexane solvent with an efficiency of 0.84 ± 0.04, which compared to the Gossypol extracted from cottonseed oil with the same method (cold press) showed a significant difference with its efficiency of 1.14 ± 0.06. Therefore, it can be suggested to use cottonseed oil to extract this valuable compound. In the other part of this research, cottonseed extracts and cotton bolls extracts were obtained by two methods of soaking and Soxhlet with hydroalcoholic solvent taken with a ratio of (25:75), then by using extracts and corn starch powder, four herbal medicine code was created and after receiving the code of ethics (IR.SSU.REC.1398.136) the therapeutic effect of each one on the Cutaneous leishmaniasis resistant to drugs (caused by the leishmaniasis parasite) was investigated in real patients and its results was compared with the common drug glucantime (local ampoule) (n = 36). Statistical studies showed that the use of herbal medicines prepared with cottonseed extract and cotton bolls extract has a significant positive effect on the treatment of the disease’s wounds (p-value > 0.05) compared to the control group (only ethanol). Also, by comparing the average diameter of the wounds after a two-month treatment period, no significant difference was found between the use of ointment containing extracts and local glucantime ampoules (p-value < 0.05). Bolls extract extracted with the Soxhlet method showed the best therapeutic effects, although there was no significant difference between them (p-value < 0.05). Therefore, there is acceptable reliability to recommend this medicine for the treatment of Cutaneous leishmaniasis resistant to drugs without the side effects of the chemical drug glucantime and the pain of injecting the ampoule.

Keywords: cottonseed oil, gossypol, cotton boll, cutaneous leishmaniasis

Procedia PDF Downloads 95