Search results for: molecular oxygen

Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

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In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

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Authors: Sherif Ismail

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Degradation of phenol-contaminated wastewater using Photocatalytic oxidation process was investigated in batch experiments using Fe doped TiO₂. Moreover, the effect of oxygen aeration on the performance of photocatalytic oxidation process by iron (Fe⁺²) doped titanium dioxide (TiO₂) was assessed. Photocatalytic oxidation using Fe doped TiO₂ effectively reduce the phenol concentration in wastewater with optimum condition of light intensity, pH, catalyst-dosing and initial concentration of phenol were 50 W/m2, 5.3, 600 mg/l and 10 mg/l respectively. The results obtained that removal efficiency of phenol was 88% after 180 min in case of N₂ addition. However, aeration by oxygen resulted in a 99% removal efficiency in 120 min. The results of photo-catalysis oxidation experiments fitted the pseudo-first-order kinetic equation with high correlation. Costs estimation of 30 m3/d full-scale photo-catalysis oxidation plant was assessed.

Keywords: phenol degradation, Fe-doped TiO2, AOPs, cost analysis

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Authors: Neha Kanodia, M. Kamil

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Properties of mono layers of Pluronic F127 at air/water interface have been investigated by using Langmuir trough method. Pluronic F127 is a triblock copolymer of poly (ethyleneoxide) (PEO groups)– poly (propylene oxide) (PO groups)–poly(ethylene oxide) (PEO groups). Surface pressure versus mean molecular area isotherms is studied. The isotherm of the mono layer showed the characteristics of a pancake-to-brush transition upon compression of the mono layer. The effect of adding surfactant (SDS) to polymer and the effect of increasing loading on polymer was also studied. The effect of repeated compression and expansion cycle (or hysteresis curve) is investigated to know about stability of the film formed. Static elasticity of mono layer gives information about molecular arrangement, phase structure and phase transition.

Keywords: surface-pressure, mean molecular area isotherms, hysteresis, static elasticity

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Authors: Mary A. Bisi-Johnson, Kehinde A. Adediran, Saheed A. Akinola, Hamzat A. Oyelade

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Some of the main problems man contends with are the quantity (source and amount) and quality of water in Nigeria. Scarcity leads to water being obtained from various sources and microbiological contaminations of the water may thus occur between the collection point and the point of usage. Thus, this study aims to assess the general and microbiological quality of domestic water sources and household stored water used within selected areas in Ile-Ife, South-Western part of Nigeria for microbial contaminants. Physicochemical and microbiological examination were carried out on 45 source and stored water samples collected from well and spring in three different local government areas i.e. Ife east, Ife-south, and Ife-north. Physicochemical analysis included pH value, temperature, total dissolved solid, dissolved oxygen, and biochemical oxygen demand. Microbiology involved most probable number analysis, total coliform, heterotrophic plate, faecal coliform, and streptococcus count. The result of the physicochemical analysis of samples showed anomalies compared to acceptable standards with the pH value of 7.20-8.60 for stored and 6.50-7.80 for source samples as the total dissolved solids (TDS of stored 20-70mg/L, source 352-691mg/L), dissolved oxygen (DO of stored 1.60-9.60mg/L, source 1.60-4.80mg/L), biochemical oxygen demand (BOD stored 0.80-3.60mg/L, source 0.60-5.40mg/L). General microbiological quality indicated that both stored and source samples with the exception of a sample were not within acceptable range as indicated by analysis of the MPN/100ml which ranges (stored 290-1100mg/L, source 9-1100mg/L). Apart from high counts, most samples did not meet the World Health Organization standard for drinking water with the presence of some pathogenic bacteria and fungi such as Salmonella and Aspergillus spp. To annul these constraints, standard treatment methods should be adopted to make water free from contaminants. This will help identify common and likely water related infection origin within the communities and thus help guide in terms of interventions required to prevent the general populace from such infections.

Keywords: domestic, microbiology, physicochemical, quality, water

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Authors: Rabeab Khunpukdee, Aranya Sukchoui, Nonluk Somgit, Chitima Bunnaul

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Endotracheal displacement is a major risk of life threatening among critically ill patients. Standard nursing protocol is needed to minimize this risk and to improve clinical outcomes. To evaluate the effectiveness of the endothacheal care nursing guideline. The incidence rates of endochacheal displacement, oxygen deficiency after extubation, re-intubation, and nurse’s satisfaction on the utilization of the endotracheal care nursing guideline. An evidence-based nursing practice framework was used to develop the endotracheal care nursing guideline. The guideline valid content was review by a 3 panel of experts. The index of item objective (IOC) of the guideline was 0.93. The guideline was implemented in 130 patients (guideline group) and 19 registered nurses at a medicine ward, Had Yai hospital, Thailand. Patient’s outcomes were evaluated by comparison with those 155 patients who received the routine nursing care (routine care group). Descriptive statistics, frequency, percentage, mean, standard deviation and Mann Whitney U-test was analyzed using the computer program. All significantly and better outcomes were found in the guideline group compared to the routine care group. The guideline group has less incidence rates of endotracheal displacement (1.54 % vs 9.03 %, p < 0.05), and none of the guideline group had oxygen deficiency after extubation (0 % vs 83.33%) compared to the routine care group. All of the 2 patients in the guideline group, compared to 6 of 14 patients in the routine care group were re-intubation. The overall rate of re-intubation in the total group (n = 130 vs 155) was seen less in the guideline group than the routine care group (1.54 % vs 3.87). Overall, nurses satisfaction was at high-level (89.50%) on the utilization of the guideline.

Keywords: endotracheal care, nursing guideline, re-intubation, satisfaction

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Authors: Chanasit Chaocharoenphat

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Hibiscus sabdariffa is a herbal plant that is commonly used for home remedies in Thailand. This study aims to determine the antioxidant activity of polyphenols, as oxidative stress plays a vital role in the development of cancer, and H. sabdariffa was used in this study. The total flavonoids content was determined using the aluminium chloride colourimetric method and expressed as quercetin equivalents (QE)/g and the antioxidant capacity of the flavonoids using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radical scavenging capacity assays. The IC50 values of H. sabdariffa extract were 167.14 μg/mL ± 0.843 and 77.59 μg/mL ± 0.798, respectively. In the DPPH assay, vitamin C was used as a positive control, whereas Trolox was used as a positive control in the ABTS assay. To summarise, H. sabdariffa extract contains a high concentration of total flavonoids and exhibits potent antioxidant activity. However, additional antioxidant activity assays such as superoxide dismutase (SOD), reactive oxygen species (ROS), and reactive nitrogen species (RNS) scavenging assays and in vitro antioxidant experiments should be carried out to investigate the molecular mechanism of the compound.

Keywords: ABTS assay, antioxidant activity, Gracilaria fisheri, DPPH assays, total flavonoid content

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Authors: Hanno Schmidt, Assaf Malik, Anne Bicker, Gesa Poetzsch, Aaron Avivi, Imad Shams, Thomas Hankeln

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The blind subterranean mole rat Spalax shows a remarkable tolerance to hypoxia, cancer-resistance and longevity. Unravelling the genomic basis of these adaptations will be important for biomedical applications. RNA-Seq gene expression data were obtained from normoxic and hypoxic Spalax and rat liver tissue. Hypoxic Spalax broadly downregulates genes from major liver function pathways. This energy-saving response is likely a crucial adaptation to low oxygen levels. In contrast, the hypoxiasensitive rat shows massive upregulation of energy metabolism genes. Candidate genes with plausible connections to the mole rat’s phenotype, such as important key genes related to hypoxia-tolerance, DNA damage repair, tumourigenesis and ageing, are substantially higher expressed in Spalax than in rat. Comparative liver transcriptomics highlights the importance of molecular adaptations at the gene regulatory level in Spalax and pinpoints a variety of starting points for subsequent functional studies.

Keywords: cancer, hypoxia, longevity, transcriptomics

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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 and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's 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 interaction 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 a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

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Authors: Souradip Paul, Arijit Paramanick, M. Suheshkumar Singh

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Traumatic injury is the leading worldwide health problem. Annually, millions of surgical wounds are created for the sake of routine medical care. The healing of these unintended injuries is always monitored based on visual inspection. The maximal restoration of tissue functionality remains a significant concern of clinical care. Although minor injuries heal well with proper care and medical treatment, large injuries negatively influence various factors (vasculature insufficiency, tissue coagulation) and cause poor healing. Demographically, the number of people suffering from severe wounds and impaired healing conditions is burdensome for both human health and the economy. An incomplete understanding of the functional and molecular mechanism of tissue healing often leads to a lack of proper therapies and treatment. Hence, strong and promising medical guidance is necessary for monitoring the tissue regeneration processes. Photoacoustic imaging (PAI), is a non-invasive, hybrid imaging modality that can provide a suitable solution in this regard. Light combined with sound offers structural, functional and molecular information from the higher penetration depth. Therefore, molecular and structural mechanisms of tissue repair will be readily observable in PAI from the superficial layer and in the deep tissue region. Blood vessel formation and its growth is an essential tissue-repairing components. These vessels supply nutrition and oxygen to the cell in the wound region. Angiogenesis (formation of new capillaries from existing blood vessels) contributes to new blood vessel formation during tissue repair. The betterment of tissue healing directly depends on angiogenesis. Other optical microscopy techniques can visualize angiogenesis in micron-scale penetration depth but are unable to provide deep tissue information. PAI overcomes this barrier due to its unique capability. It is ideally suited for deep tissue imaging and provides the rich optical contrast generated by hemoglobin in blood vessels. Hence, an early angiogenesis detection method provided by PAI leads to monitoring the medical treatment of the wound. Along with functional property, mechanical property also plays a key role in tissue regeneration. The wound heals through a dynamic series of physiological events like coagulation, granulation tissue formation, and extracellular matrix (ECM) remodeling. Therefore tissue elasticity changes, can be identified using non-contact photoacoustic elastography (PAE). In a nutshell, angiogenesis and biomechanical properties are both critical parameters for tissue healing and these can be characterized in a single imaging modality (PAI).

Keywords: PAT, wound healing, tissue coagulation, angiogenesis

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Authors: Ashraf Mohammadzadeh, Ahmad Shah Farhat, Azin Vaezi, Aradokht Vaezi

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Background & Aim: Preterm infants born at less than 34 weeks postconceptional age are not as neurologically mature as their term counterparts and thus have difficulty coordinating sucking, swallowing and breathing. As a result, they are traditionally gavage fed until they are able to oral feed successfully. The aim of study was to evaluate comparative effect of orogastric and breast feeding on oxygen saturation in very low birth weight infant (<1500gm). Patients and Methods: In this clinical trial all babies admitted in the Neonatal Research Center of Imamreza Hospital, Mashhad during a 4 months period were elected. Criteria for entrance to study included birth weight ≤ 1500 grams, exclusive breastfeeding, having no special problem after 48 hours, receivinge only routine care and intake of milk was 100cc/kg/day. Each neonate received two rounds of orogastric and breast feeding in the morning and in the afternoon, during which mean oxygen saturation was measured by pulse-oxymetry. During the study the heart rate and temperature of the neonates were monitored, and in case of hypothermia, bradycardia(less than 100 per minute) or apnea the feeding was discontinued and the study was repeated the following day. Data analysis was carried out using SPSS. Results: Fifty neonates were studied. The average birth weight was 1267.20±165.42 grams and average gestational age was 31.81±1.92 and female/male ratio was 1.2. There was no significant statistical difference in arterial oxygen saturation in orogastric and breast feeding in the morning and in the afternoon. (p=0.16 in the morning and p=0.6 in the afternoon). There was no complication of apnea, hypothermia or bradycardia. Conclusion: There was no significant statistical difference between the two methods in arterial oxygen saturation. It seems that oral feeding (which is a natural route) and skin contact between the mother and neonate causes a strong emotional bonding between the two and brings about better social adaptation for the neonate. Also shorter period of stay in hospital is more preferred, and breast feeding should be started at the earliest possible time after birth.

Keywords: Very low birth weight (V.L.B.W), O2 Saturation, Breast Feeding, Tube Feeding

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: Nilesh Bandekar, Sumita Dasgupta, Luis Alberto Allcahuaman Huaya, Souvik Manna

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Cryptobiosis is a dormant state where all measurable metabolic activities are at a halt, allowing an organism to survive in extreme conditions like low temperature (cryobiosis), extreme drought (anhydrobiosis), etc. This phenomenon is observed especially in tardigrades that can retain this state for decades depending on the abiotic environmental conditions. On returning to favorable conditions, tardigrades re-attain a metabolically active state. In this study, cyanobacteria as a model organism are being chosen to induce cryptobiosis for its effective preservation over a long period of time. Preserving cyanobacteria using this strategy will have multiple space applications because of its ability to produce oxygen. In addition, research has shown the survivability of this organism in space for a certain period of time. Few species of cyanobacterial residents of the soil such as Microcoleus, are able to survive in extreme drought as well. This work specifically focuses on Synechococcus elongatus, an endolith cyanobacteria with multiple benefits. It has the capability to produce 25% oxygen in water bodies. It utilizes carbon dioxide to produce oxygen via photosynthesis and also uses carbon dioxide as an energy source to form glucose via the Calvin cycle. There is a fair possibility of initiating cryptobiosis in such an organism by inducing certain proteins extracted from tardigrades such as Heat Shock Proteins (Hsp27 and Hsp30c) and/or hydrophilic Late Embryogenesis Abundant proteins (LEA). Existing methods like cryopreservation are difficult to execute in space keeping in mind their cost and heavy instrumentation. Also, extensive freezing may cause cellular damage. Therefore, cryptobiosis-induced cyanobacteria for its transportation from Earth to Mars as a part of future terraforming missions on Mars will save resources and increase the effectiveness of preservation. Finally, Cyanobacteria species like Synechococcus elongatus can also produce oxygen and glucose on Mars in favorable conditions and holds the key to terraforming Mars.

Keywords: cryptobiosis, cyanobacteria, glucose, mars, Synechococcus elongatus, tardigrades

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Authors: Rozhgar A. Khailany, Mehri Igci, Emine Bayraktar, Sakip Erturhan, Metin Karakok, Ahmet Arslan

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Kidney cancer is the most lethal urological cancer accounting for 3% of adult malignancies. VHL, a tumor-suppressor gene, is best known to be associated with renal cell carcinoma (RCC). The VHL functions as negative regulator of hypoxia inducible factors. Recent sequencing efforts have identified several novel frequent mutations of histone modifying and chromatin remodeling genes in ccRCC (clear cell RCC) including PBRM1 and SETD2. The PBRM1 gene encodes the BAF180 protein, which involved in transcriptional activation and repression of selected genes. SETD2 encodes a histone methyltransferase, which may play a role in suppressing tumor development. In this study, RNAs of 30 paired tumor and normal samples that were grouped according to the types of kidney cancer and clinical characteristics of patients, including gender and average age were examined by RT-PCR, SSCP and sequencing techniques. VHL, PBRM1 and SETD2 expressions were relatively down-regulated. However, statistically no significance was found (Wilcoxon signed rank test, p > 0.05). Interestingly, no mutation was observed on the contrary of previous studies. Understanding the molecular mechanisms involved in the pathogenesis of RCC has aided the development of molecular-targeted drugs for kidney cancer. Further analysis is required to identify the responsible genes rather than VHL, PBRM1 and SETD2 in kidney cancer.

Keywords: kidney cancer, molecular biomarker, expression analysis, mutation screening

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Authors: Alok Shiomurti Tripathi, Ajay Kumar Timiri, Papiya Mitra Mazumder, Anil Chandewar

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The present study evaluates the possible drug interaction between glimepiride (GLIM) and sildenafil citrate (SIL) in streptozotocin (STZ) induced in diabetic nephropathic (DN) animals and also postulates the possible mechanism of interaction by molecular modeling studies. Diabetic nephropathy was induced by single dose of STZ (60 mg/kg, ip) and confirms it by assessing the blood and urine biochemical parameters on 28th day of its induction. Selected DN animals were used for the drug interaction between GLIM (0.5mg/kg, p.o.) and SIL (2.5 mg/kg, p.o.) after 29th and 70th day of protocol. Drug interaction were assessed by evaluating the plasma drug concentration using HPLC-UV and also determine the change in the biochemical parameter in blood and urine. Mechanism of the interaction was postulated by molecular modeling study using Maestro module of Schrodinger software. DN was confirmed as there was significant alteration in the blood and urine biochemical parameter in STZ treated groups. The concentration of SIL increased significantly (p<0.001) in rat plasma when co administered with GLIM after 70th day of protocol. Molecular modelling study revealed few important interactions with rat serum albumin and CYP2C9.GLIM has strong hydrophobic interaction with binding site residues of rat serum albumin compared to SIL. Whereas, for CYP2C9, GLIM has strong hydrogen bond with polar contacts and hydrophobic interactions than SIL. Present study concludes that bioavailability of SIL increases when co-administered chronically with GLIM in the management of DN animals and mechanism has been supported by molecular modeling studies.

Keywords: diabetic nephropathy, glimepiride, sildenafil citrate, pharmacokinetics, homology modeling, schrodinger

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Authors: Nahush Modak, Meena Pangarkar, Anand Pathak, Ankita Tamhane

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Background: Breast cancer is the prominent cause of cancer and mortality among women. This study was done to show the statistical analysis of a cohort of over 250 patients detected with breast cancer diagnosed by oncologists using Immunohistochemistry (IHC). IHC was performed by using ER; PR; HER2; Ki-67 antibodies. Materials and methods: Formalin fixed Paraffin embedded tissue samples were obtained by surgical manner and standard protocol was followed for fixation, grossing, tissue processing, embedding, cutting and IHC. The Ventana Benchmark XT machine was used for automated IHC of the samples. Antibodies used were supplied by F. Hoffmann-La Roche Ltd. Statistical analysis was performed by using SPSS for windows. Statistical tests performed were chi-squared test and Correlation tests with p<.01. The raw data was collected and provided by National Cancer Insitute, Jamtha, India. Result: Luminal B was the most prevailing molecular subtype of Breast cancer at our institute. Chi squared test of homogeneity was performed to find equality in distribution and Luminal B was the most prevalent molecular subtype. The worse prognostic indicator for breast cancer depends upon expression of Ki-67 and her2 protein in cancerous cells. Our study was done at p <.01 and significant dependence was observed. There exists no dependence of age on molecular subtype of breast cancer. Similarly, age is an independent variable while considering Ki-67 expression. Chi square test performed on Human epidermal growth factor receptor 2 (HER2) statuses of patients and strong dependence was observed in percentage of Ki-67 expression and Her2 (+/-) character which shows that, value of Ki depends upon Her2 expression in cancerous cells (p<.01). Surprisingly, dependence was observed in case of Ki-67 and Pr, at p <.01. This shows that Progesterone receptor proteins (PR) are over-expressed when there is an elevation in expression of Ki-67 protein. Conclusion: We conclude from that Luminal B is the most prevalent molecular subtype at National Cancer Institute, Jamtha, India. There was found no significant correlation between age and Ki-67 expression in any molecular subtype. And no dependence or correlation exists between patients’ age and molecular subtype. We also found that, when the diagnosis is Luminal A, out of the cohort of 257 patients, no patient shows >14% Ki-67 value. Statistically, extremely significant values were observed for dependence of PR+Her2- and PR-Her2+ scores on Ki-67 expression. (p<.01). Her2 is an important prognostic factor in breast cancer. Chi squared test for Her2 and Ki-67 shows that the expression of Ki depends upon Her2 statuses. Moreover, Ki-67 cannot be used as a standalone prognostic factor for determining breast cancer.

Keywords: breast cancer molecular subtypes , correlation, immunohistochemistry, Ki-67 and HR, statistical analysis

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Authors: Parinaz Tavakoli Zaniani, Dimitrios Balomenos

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Mitochondrial reactive oxygen species (mROS) play a crucial role in macrophage pro-inflammatory activation, although a detailed understanding of the mechanism and kinetics by which mROS drive signaling molecules is still lacking. In general, it is thought that NF-κB activation drives mROS and general ROS production. Here, We performed a detailed kinetic analysis of mROS production during macrophage activation. We found early mROS generation after LPS (lipopolysaccharide) stimulation. Remarkably as early as 5 minutes, mROS signaling promoted initial NF-κB, MAPK activation and pro-inflammatory cytokine production, as established through inhibition or quenching of mROS. On the contrary, NF-κB inhibition had no effect on mROS production. Our findings point to a mechanism by which mROS increase TRAF-6 ubiquitination and, thus NF-κB activity. mROS inhibition reduced LPS-induced lethality in an in vivo septic shock model by controlling pro-inflammatory cytokine production. Overall, our research provides novel insights into the role of mROS as a primary messenger in the pathway of macrophage and as a regulator of inflammatory responses. We found that early mROS production promotes initial NF-κB, and MAPK activation by regulating TRAF-6 ubiquitination and that mROS inhibition can reduce LPS-induced inflammatory cytokines and lethality in a septic shock model. These findings might lead to novel immunotherapeutic strategies targeting early mROS production and control of extreme inflammation in the context of sepsis and other inflammatory diseases.

Keywords: mitochondria, reactive oxygen species, nuclear factor κB, lipopolysaccharide, macrophages

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Authors: Rizwan H. Khan, Saima Nusrat

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Despite the fact that amyloid associated neurodegenerative diseases and non-neuropathic systemic amyloidosis have allured the research endeavors, as no curative drugs have been proclaimed up till now except for symptomatic cure. Therapeutic compounds which can diminish or disaggregate such toxic oligomers and fibrillar species have been examined and more are on its way. In the present study, we had reported an extensive biophysical, microscopic and computational study, revealing that L-3, 4-dihydroxyphenylalanine (L-Dopa) possess undeniable potency to inhibit heat induced human lysozyme (HL) amyloid fibrillation and also retain the fibril disaggregating potential. L-Dopa interferes in the amyloid fibrillogenesis process by interacting hydrophobically and also by forming hydrogen bonds with the amino acid residues found in amyloid fibril forming prone region of HL as elucidated by molecular docking results. L-Dopa also disaggregates the mature amyloid fibrils into some unorganised species. Thus, L-Dopa and related compounds can work as a promising inhibitor for the therapeutic advancement prospective against systemic amyloidosis.

Keywords: amyloids, disaggregation, human lysozyme, molecular docking

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Authors: Dong-Gi Lee, Suyeon Cha, Yong-Sun Bahn

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Sterol lipid is essential for cell membrane structure in eukaryotic cells. In mammalian cells, sterol regulatory element binding proteins (SREBPs) act as principal regulators of cellular cholesterol which is essential for proper cell membrane fluidity and structure. SREBP and sterol regulation are related to levels of cellular oxygen because it is a major substrate for sterol synthesis. Upon cellular sterol and oxygen levels are depleted, SREBP is translocated to the Golgi where it undergoes proteolytic cleavage of N terminus, then it travels to the nucleus to play a role as transcription factor. In yeast cells, synthesis of ergosterol is also highly oxygen consumptive, and Sre1 is a transcription factor known to play a central role in adaptation to growth under low oxygen condition and sterol homeostasis in Cryptococcus neoformans. In this study, we observed phenotypes in other strains of Cryptococcus species by constructing hob1Δ and sre1Δ mutants to confirm whether the functions of both genes are conserved in most serotypes. As a result, hob1Δ showed no noticeable phenotype under treatment of antifungal drugs and most environmental stresses in R265 (C. gattii) and XL280 (C. neoformans), suggesting that Hob1 is related to sterol regulation only in H99 (serotype A). On the other hand, the function of Sre1 was found to be conserved in most serotypes. Furthermore, mating experiment of hob1Δ or sre1Δ showed dramatic defects in serotype A (H99) and D (XL280). It revealed that Hob1 and Sre1 related to mating ability in Cryptococcus species, especially cell fusion efficiency. In conclusion, HOB1 and SRE1 play crucial role in regulating sterol-homeostasis and differentiation in C. neoformans, moreover, Hob1 is specific gene in Cryptococcus neoformans. It suggests that Hob1 is considered as potent factor-targeted new safety antifungal drug.

Keywords: cryptococcus neoformans, Hob1, Sre1, sterol regulatory element binding proteins

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Authors: Shokofeh Ebrtahimi

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Let G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G.Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena.[1] The pioneers of the chemical graph theory are Alexandru Balaban, Ante Graovac, Ivan Gutman, Haruo Hosoya, Milan Randić and Nenad TrinajstićLet G be the chemical graph of a molecule. The matrix D = [dij ] is called the detour matrix of G, if dij is the length of longest path between atoms i and j. The sum of all entries above the main diagonal of D is called the detour index of G. In this paper, a new program for computing the detour index of molecular graphs of nanotubes by heptagons is determineded. Some Conjectures about detour index of Molecular graphs of nanotubes is included.

Keywords: chemical graph, detour matrix, Detour index, carbon nanotube

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Authors: Adriana Hernandez-Martinez, Edgar D. Ramon-Raygoza

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Currently, there has been a great interest, during the last years, on graphene due to its lubricant properties on friction and antiwear processes. Likewise, fluorographene has also been gaining renown due to its excellent chemical and physical properties which have been mostly applied in the electronics industry. Nevertheless, its tribological properties haven’t been analyzed thoroughly. In this paper, fluorographene was examined as an extreme pressure additive and the nano lubricant made with a cutting fluid and fluorographene in the range of 0.01-0.5% wt, which proved to withstand 53.78% more pounds than the conventional product and 7.12% more than the nano lubricant with graphene in a range between 0.01-0.5% wt. Said extreme pressure test was carried out with a Pin and Vee Block Tribometer following an ASTM D3233A test. The fluorographene used has a low C/F ratio, which reflects a greater presence of atomic fluorine and its low oxygen percentage, supports the substitution of oxygen-containing groups by fluorine. XPS Spectra shows high atomic fluorine content of 56.12%, and SEM analysis details the formation of long and clear crystalline structures, in the fluorographene used.

Keywords: extreme pressure additive, fluorographene, nanofluids, nanolubricant

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Martynova Alina, Lyubov Buzoleva

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Streptococcus pneumoniae is the causative agent of pneumonias and meningitids throught all the world. Having high genetic diversity, this microorganism can cause different clinical forms of pneumococcal infections and microbiologically it is really difficult diagnosed by routine methods. Also, epidemiological surveillance requires more developed methods of molecular typing because the recent method of serotyping doesn't allow to distinguish invasive and non-invasive isolates properly. Non-coding genome of bacteria seems to be the interesting source for seeking of highly distinguishable markers to discriminate the subspecies of such a variable bacteria as Streptococcus pneumoniae. Technically, we proposed scheme of discrimination of S.pneumoniae strains with amplification of non-coding region (SP_1932) with the following restriction with 2 types of enzymes of Alu1 and Mn1. Aim: This research aimed to compare different methods of typing and their application for molecular epidemiology purposes. Methods: we analyzed population of 100 strains of S.pneumoniae isolated from different patients by different molecular epidemiology methods such as pulse-field gel electophoresis (PFGE), restriction polymorphism analysis (RFLP) and multilolocus sequence typing (MLST), and all of them were compared with classic typing method as serotyping. The discriminative power was estimated with Simpson Index (SI). Results: We revealed that the most discriminative typing method is RFLP (SI=0,97, there were distinguished 42 genotypes).PFGE was slightly less discriminative (SI=0,95, we identified 35 genotypes). MLST is still the best reference method (SI=1.0). Classic method of serotyping showed quite weak discriminative power (SI=0,93, 24 genotypes). In addition, sensivity of RFLP was 100%, specificity was 97,09%. Conclusion: the most appropriate method for routine epidemiology surveillance is RFLP with non-coding region of Streptococcsu pneumoniae, then PFGE, though in some cases these results should be obligatory confirmed by MLST.

Keywords: molecular epidemiology typing, non-coding genome, Streptococcus pneumoniae, MLST

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Authors: Ewelina Nowak, Anna Wisla-Swider, Gohar Khachatryan, Krzysztof Danel

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Complexes of ionic liquids with different heterocyclic-rings were synthesized by ion exchange reactions with pure salmon DNA. Ionic liquids (ILs) like 1-hexyl-3-methylimidazolium chloride, 1-butyl-4-methylpyridinium chloride and 1-ethyl-1-methylpyrrolidinium bromide were used. The ILs were built into helical state and confirmed by IR spectrometric techniques. Patterns of UV-Vis, photoluminescence, IR, and CD spectra indicated inclusion of small molecules into DNA structure. Molecular weight and radii of gyrations values of ILs-DNA complexes chains were established by HPSEC–MALLS–RI method. Modification DNA with 1-ethyl-1-methylpyrrolidinium bromide gives more uniform material and leads to elimination of high molecular weight chains. Thus, the incorporation DNA double helical structure with both 1-hexyl-3-methylimidazolium chloride and 1-butyl-4-methylpyridinium chloride exhibited higher molecular weight values. Scanning electron microscopy images indicate formation of nanofibre structures in all DNA complexes. Fluorescence depends strongly on the environment in which the chromophores are inserted and simultaneously on the molecular interactions with the biopolymer matrix. The most intensive emission was observed for DNA-imidazole ring complex. Decrease in intensity UV-Vis peak absorption is a consequence of a reduction in the spatial order of polynucleotide strands and provides different π–π stacking structure. Changes in optical properties confirmed by spectroscopy methods make DNA-ILs complexes potential biosensor applications.

Keywords: biopolymers, biosensors, cationic surfactant, DNA, DNA-gels

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Authors: Thayse Marques Passos, Brid Quilty, Mary Pryce

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The interest in developing alternative techniques to obtain safe water, free from pathogens and hazardous substances, is growing in recent times. The photodynamic inactivation of microorganisms (PDI) is a promising ecologically-friendly and multi-target approach for water disinfection. It uses visible light as an energy source combined with a photosensitiser (PS) to transfer energy/electrons to a substrate or molecular oxygen generating reactive oxygen species, which cause cidal effects towards cells. PDI has mainly been used in clinical studies and investigations on its application to disinfect water is relatively recent. The majority of studies use planktonic cells. However, in their natural environments, bacteria quite often do not occur as freely suspended cells (planktonic) but in cell aggregates that are either freely floating or attached to surfaces as biofilms. Microbes can form aggregates and biofilms as a strategy to protect them from environmental stress. As aggregates, bacteria have a better metabolic function, they communicate more efficiently, and they are more resistant to biocide compounds than their planktonic forms. Among the bacteria that are able to form aggregates are members of the genus Pseudomonas, they are a very diverse group widely distributed in the environment. Pseudomonas species can form aggregates/biofilms in water and can cause particular problems in water distribution systems. The aim of this study was to evaluate the effectiveness of photodynamic inactivation in killing a range of planktonic cells including Escherichia coli DSM 1103, Staphylococcus aureus DSM 799, Shigella sonnei DSM 5570, Salmonella enterica and Pseudomonas putida DSM 6125, and aggregating cells of Pseudomonas fluorescens DSM 50090, Pseudomonas aeruginosa PAO1. The experiments were performed in glass Petri dishes, containing the bacterial suspension and the photosensitiser, irradiated with a multi-LED (wavelengths 430nm and 660nm) for different time intervals. The responses of the cells were monitored using the pour plate technique and confocal microscopy. The study showed that bacteria belonging to Pseudomonads group tend to be more tolerant to PDI. While E. coli, S. aureus, S. sonnei and S. enterica required a dosage ranging from 39.47 J/cm2 to 59.21 J/cm2 for a 5 log reduction, Pseudomonads needed a dosage ranging from 78.94 to 118.42 J/cm2, a higher dose being required when the cells aggregated.

Keywords: bacterial aggregation, photoinactivation, Pseudomonads, water disinfection

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Lenka Markovičová, Viera Zatkalíková, Tomasz Garbacz

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The development of composite materials and the related design and manufacturing technologies is one of the most important advances in the history of materials. Composites are multifunctional materials having unprecedented mechanical and physical properties that can be tailored to meet the requirements of a particular application. Some composites also exhibit great resistance to high-temperature corrosion, oxidation, and wear. Polymers are widely used indoors and outdoors, therefore they are exposed to a chemical environment which may include atmospheric oxygen, acidic fumes, acidic rain, moisture heat and thermal shock, ultra-violet light, high energy radiation, etc. Different polymers are affected differently by these factors even though the amorphous polymers are more sensitive. Ageing is also important and it is defined as the process of deterioration of engineering materials resulting from the combined effects of atmospheric radiation, heat, oxygen, water, micro-organisms and other atmospheric factors.

Keywords: composites with glass fibers, mechanical properties, polyamides, UV degradation

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Authors: Fouzia Perveen, Rumana Qureshi

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The presently studied twelve anticancer drugs are the cytotoxic agents which inhibit the replication of DNA and activity of enzymes involved in DNA replication namely topoisomerase-II, polymerase and helicase and have shown remarkable anticancer activity in clinical trials. In this study, we performed molecular docking studies of twelve antitumor drugs against DNA and DNA enzymes in the presence and absence of ascorbic acid (AA) and developed the quantitative structure-activity relationship (QSAR) model for anticancer activity screening. A number of electronic and steric descriptors were calculated using MOE software package. QSAR was established showing a correlation of binding strength with various physicochemical descriptors. Out of these twelve, eight cytotoxic drugs were tested on Non-Small Cell Lung Cancer cell lines (H-157 and H-1299) in the absence and presence of ascorbic acid and experimental IC50 values were calculated. From the docking studies, binding constants were calculated indicating the strength of drug-DNA and drug-enzyme complex formation and it was correlated to the IC50 values (both experimental and theoretical). These results can offer useful references for directing the molecular design of DNA enzyme inhibitor with improved anticancer activity.

Keywords: ascorbic acid, binding constant, cytotoxic agents, cell culture, DNA, DNA enzymes, molecular docking

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Authors: A. C. Blaga, A. Cârlescu, M. Turnea, A. I. Galaction, D. Caşcaval

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The performance of an aerobic stirred bioreactor for fungal fermentation was analyzed on the basis of mixing time and oxygen mass transfer coefficient, by quantifying the influence of some specific geometrical and operational parameters of the bioreactor, as well as the rheological behavior of Penicillium chrysogenum broth (free mycelia and mycelia aggregates). The rheological properties of the fungus broth, controlled by the biomass concentration, its growth rate, and morphology strongly affect the performance of the bioreactor. Experimental data showed that for both morphological structures the accumulation of fungus biomass induces a significant increase of broths viscosity and modifies the rheological behavior. For lower P. chrysogenum concentrations (both morphological conformations), the mixing time initially increases with aeration rate, reaches a maximum value and decreases. This variation can be explained by the formation of small bubbles, due to the presence of solid phase which hinders the bubbles coalescence, the rising velocity of bubbles being reduced by the high apparent viscosity of fungus broths. By biomass accumulation, the variation of mixing time with aeration rate is gradually changed, the continuous reduction of mixing time with air input flow increase being obtained for 33.5 g/l d.w. P. chrysogenum. Owing to the superior apparent viscosity, which reduces considerably the relative contribution of mechanical agitation to the broths mixing, these phenomena are more pronounced for P. chrysogenum free mycelia. Due to the increase of broth apparent viscosity, the biomass accumulation induces two significant effects on oxygen transfer rate: the diminution of turbulence and perturbation of bubbles dispersion - coalescence equilibrium. The increase of P. chrysogenum free mycelia concentration leads to the decrease of kla values. Thus, for the considered variation domain of the main parameters taken into account, namely air superficial velocity from 8.36 10-4 to 5.02 10-3 m/s and specific power input from 100 to 500 W/m3, kla was reduced for 3.7 times for biomass concentration increase from 4 to 36.5 g/l d.w. The broth containing P. crysogenum mycelia aggregates exhibits a particular behavior from the point of view of oxygen transfer. Regardless of bioreactor operating conditions, the increase of biomass concentration leads initially to the increase of oxygen mass transfer rate, the phenomenon that can be explained by the interaction of pellets with bubbles. The results are in relation with the increase of apparent viscosity of broths corresponding to the variation of biomass concentration between the mentioned limits. Thus, the apparent viscosity of the suspension of fungus mycelia aggregates increased for 44.2 times and fungus free mycelia for 63.9 times for CX increase from 4 to 36.5 g/l d.w. By means of the experimental data, some mathematical correlations describing the influences of the considered factors on mixing time and kla have been proposed. The proposed correlations can be used in bioreactor performance evaluation, optimization, and scaling-up.

Keywords: biomass concentration, mixing time, oxygen mass transfer, P. chrysogenum broth, stirred bioreactor

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Authors: Igor B. Sivaev

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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).

Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations

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