Search results for: molecular sieve

Authors: Rudzani Manafe, Ezekiel Green

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Brucella, has many different virulence factors that act as a causative agent of brucellosis, depending on the environment and other factors, some factors may play a role more than others during infection and as a result, play a role in becoming a causative agent for pathogenesis. Brucella melitensis and Brucella abortus are considered to be pathogenic to humans. The genetic regularity of nine potential causes of virulence of two Brucella species in Eastern Cape livestock have been examined. A hundred and twenty isolates obtained from Molecular Pathogenesis and Molecular Epidemiology Research Group (MPMERG) were used for this study. All isolates were grown on Brucella agar medium. Nine primer pairs were used for the detection of virB2, virB5, vceC, btpA, btpB, prpA, betB, bpe275, and bspB virulence factors using Polymerase chain reaction (PCR). Approximately 100% was observed for genes BecC and BetB from B. arbotus. While the lowest gene observed was PrpA at 4.6% from B. arbotus. BetB was detected in 34.7%, while virB2 and prpA (0%) were not detected in B. melitensis. The results from this research suggest that most isolates of Brucella have virulence-related genes associated with disease pathogenesis. Finally, our findings showed that Brucella strains in the Eastern Cape Province are extremely virulent as virulence characteristics exist in most strains investigated.

Keywords: putative virulence genes, brucella, polymerase chain reaction, milk

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Authors: Moustafa Osman Mohammed

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This paper introduces topological order in descried social systems starting with the original concept of autopoiesis by biologists and scientists, including the modification of general systems based on socialized medicine. Topological order is important in describing the physical systems for exploiting optical systems and improving photonic devices. The stats of topological order have some interesting properties of topological degeneracy and fractional statistics that reveal the entanglement origin of topological order, etc. Topological ideas in photonics form exciting developments in solid-state materials, that being; insulating in the bulk, conducting electricity on their surface without dissipation or back-scattering, even in the presence of large impurities. A specific type of autopoiesis system is interrelated to the main categories amongst existing groups of the ecological phenomena interaction social and medical sciences. The hypothesis, nevertheless, has a nonlinear interaction with its natural environment 'interactional cycle' for exchange photon energy with molecules without changes in topology. The engineering topology of a biosensor is based on the excitation boundary of surface electromagnetic waves in photonic band gap multilayer films. The device operation is similar to surface Plasmonic biosensors in which a photonic band gap film replaces metal film as the medium when surface electromagnetic waves are excited. The use of photonic band gap film offers sharper surface wave resonance leading to the potential of greatly enhanced sensitivity. So, the properties of the photonic band gap material are engineered to operate a sensor at any wavelength and conduct a surface wave resonance that ranges up to 470 nm. The wavelength is not generally accessible with surface Plasmon sensing. Lastly, the photonic band gap films have robust mechanical functions that offer new substrates for surface chemistry to understand the molecular design structure and create sensing chips surface with different concentrations of DNA sequences in the solution to observe and track the surface mode resonance under the influences of processes that take place in the spectroscopic environment. These processes led to the development of several advanced analytical technologies: which are; automated, real-time, reliable, reproducible, and cost-effective. This results in faster and more accurate monitoring and detection of biomolecules on refractive index sensing, antibody-antigen reactions with a DNA or protein binding. Ultimately, the controversial aspect of molecular frictional properties is adjusted to each other in order to form unique spatial structure and dynamics of biological molecules for providing the environment mutual contribution in investigation of changes due to the pathogenic archival architecture of cell clusters.

Keywords: autopoiesis, photonics systems, quantum topology, molecular structure, biosensing

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Authors: Loren S. Bernal., Catalina Castillo, Carel E. Carvajal, José F. Ibla

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Plastic pollution, specifically microplastics, has become a significant issue in aquatic ecosystems worldwide. The large amount of plastic waste carried by water tributaries has resulted in the accumulation of microplastics in water bodies. The polymer aging process caused by environmental influences such as photodegradation and chemical degradation of additives leads to polymer embrittlement and properties change that require degradation or reduction procedures in rivers. However, there is a lack of such procedures for freshwater entities that develop over extended periods. The aim of this study is evaluate the potential of Pleurotus ostreatus a fungus, in reducing lowdensity polyethylene microplastics present in freshwater samples collected from the middle basin of the Magdalena River in Colombia. The study aims to evaluate this process both in vitro and in silico by identifying the growth capacity of Pleurotus ostreatus in the presence of microplastics and identifying the most likely interactions of Pleurotus ostreatus enzymes and their affinity energies. The study follows an engineering development methodology applied on an experimental basis. The in vitro evaluation protocol applied in this study focused on the growth capacity of Pleurotus ostreatus on microplastics using enzymatic inducers. In terms of in silico evaluation, molecular simulations were conducted using the Autodock 1.5.7 program to calculate interaction energies. The molecular dynamics were evaluated by using the myPresto Portal and GROMACS program to calculate radius of gyration and Energies.The results of the study showed that Pleurotus ostreatus has the potential to degrade low-density polyethylene microplastics. The in vitro evaluation revealed the adherence of Pleurotus ostreatus to LDPE using scanning electron microscopy. The best results were obtained with enzymatic inducers as a MnSO4 generating the activation of laccase or manganese peroxidase enzymes in the degradation process. The in silico modelling demonstrated that Pleurotus ostreatus was able to interact with the microplastics present in LDPE, showing affinity energies in molecular docking and molecular dynamics shown a minimum energy and the representative radius of gyration between each enzyme and its substract. The study contributes to the development of bioremediation processes for the removal of microplastics from freshwater sources using the fungus Pleurotus ostreatus. The in silico study provides insights into the affinity energies of Pleurotus ostreatus microplastic degrading enzymes and their interaction with low-density polyethylene. The study demonstrated that Pleurotus ostreatus can interact with LDPE microplastics, making it a good agent for the development of bioremediation processes that aid in the recovery of freshwater sources. The results of the study suggested that bioremediation could be a promising approach to reduce microplastics in freshwater systems.

Keywords: bioremediation, in silico modelling, microplastics, Pleurotus ostreatus

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Authors: Betim Bahtiri, B. Arash, R. Rolfes

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Epoxy-based materials are frequently exposed to high-humidity environments in many engineering applications. As a result, their material properties would be degraded by water absorption. A full characterization of the material properties under hygrothermal conditions requires time- and cost-consuming experimental tests. To gain insights into the physics of diffusion mechanisms, atomistic simulations have been shown to be effective tools. Concerning the diffusion of water in polymers, spatial trajectories of water molecules are obtained from molecular dynamics (MD) simulations allowing the interpretation of diffusion pathways at the nanoscale in a polymer network. Conventional MD simulations of water diffusion in amorphous polymers lead to discrepancies at low temperatures due to the short timescales of the simulations. In the proposed model, this issue is solved by using a combined scheme of autonomous basin climbing (ABC) with kinetic Monte Carlo and reactive MD simulations to investigate the diffusivity of water molecules in epoxy resins across a wide range of temperatures. It is shown that the proposed simulation framework estimates kinetic properties of water diffusion in epoxy resins that are consistent with experimental observations and provide a predictive tool for investigating the diffusion of small molecules in other amorphous polymers.

Keywords: epoxy resins, water diffusion, autonomous basin climbing, kinetic Monte Carlo, reactive molecular dynamics

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Authors: Adebisi Adunola Demehin, Wanlaya Thamnarak, Jaruwan Chatwichien, Chatchakorn Eurtivong, Kiattawee Choowongkomon, Somsak Ruchirawat, Nopporn Thasana

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The epidermal growth factor receptor (EGFR) is a transmembrane glycoprotein involved in cellular signalling processes and, its aberrant activity is crucial in the development of many cancers such as lung cancer. Selaginellaceae are fern allies that have long been used in Chinese traditional medicine to treat various cancer types, especially lung cancer. Biflavonoids, the major secondary metabolites in Selaginellaceae, have numerous pharmacological activities, including anti-cancer and anti-inflammatory. For instance, amentoflavone induces a cytotoxic effect in the human NSCLC cell line via the inhibition of PARP-1. However, to the best of our knowledge, there are no studies on biflavonoids as EGFR inhibitors. Thus, this study aims to investigate the EGFR inhibitory activities of biflavonoids isolated from Selaginella siamensis and Selaginella bryopteris. Amentoflavone, tetrahydroamentoflavone, sciadopitysin, robustaflavone, robustaflavone-4-methylether, delicaflavone, and chrysocauloflavone were isolated from the ethyl-acetate extract of the whole plants. The structures were determined using NMR spectroscopy and mass spectrometry. In vitro study was conducted to evaluate their cytotoxicity against A549, HEPG2, and T47D human cancer cell lines using the MTT assay. In addition, a target-based assay was performed to investigate their EGFR inhibitory activity using the kinase inhibition assay. Finally, a molecular docking study was conducted to predict the binding modes of the compounds. Robustaflavone-4-methylether and delicaflavone showed the best cytotoxic activity on all the cell lines with IC50 (µM) values of 18.9 ± 2.1 and 22.7 ± 3.3 on A549, respectively. Of these biflavonoids, delicaflavone showed the most potent EGFR inhibitory activity with an 84% relative inhibition at 0.02 nM using erlotinib as a positive control. Robustaflavone-4-methylether showed a 78% inhibition at 0.15 nM. The docking scores obtained from the molecular docking study correlated with the kinase inhibition assay. Robustaflavone-4-methylether and delicaflavone had a docking score of 72.0 and 86.5, respectively. The inhibitory activity of delicaflavone seemed to be linked with the C2”=C3” and 3-O-4”’ linkage pattern. Thus, this study suggests that the structural features of these compounds could serve as a basis for developing new EGFR-TK inhibitors.

Keywords: anticancer, biflavonoids, EGFR, molecular docking, Selaginellaceae

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Authors: Omaima A. Sharaf, Tarek A. Moussa, Said M. Badr El-Din, H. Moawad

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Background: Polycyclic aromatic hydrocarbons (PAHs) pose great environmental and human health concerns for their widespread occurrence, persistence, and carcinogenic properties. PAHs releases due to anthropogenic activities to the wider environment have led to higher concentrations of these contaminants than would be expected from natural processes alone. This may result in a wide range of environmental problems that can accumulate in agricultural ecosystems, which threatened to become a negative impact on sustainable agricultural development. Thus, this study aimed to evaluate the physico-chemical, and microbial properties of the compost leachate (CL) to assess its role as nutrient and microbial source (biostimulation/bioaugmentation) for developing a cost-effective bioremediation technology for PAHs contaminated sites. Material and Methods: PAHs-degrading bacteria were isolated from CL that was collected from a composting site located in central Scotland, UK. Isolation was carried out by enrichment using phenanthrene (PHR), pyrene (PYR) and benzo(a)pyrene (BaP) as the sole source of carbon and energy. The isolates were characterized using a variety of phenotypic and molecular properties. Six different isolates were identified based on the difference in morphological and biochemical tests. The efficiency of these isolates in PAHs utilization was assessed. Further analysis was performed to define taxonomical status and phylogenic relation between the most potent PAHs-utilizing bacterial strains and other standard strains, using molecular approach by partial 16S rDNA gene sequence analysis. Results indicated that the 16S rDNA sequence analysis confirmed the results of biochemical identification, as both of biochemical and molecular identification of the isolates assigned them to Bacillus licheniformis, Pseudomonas aeruginosa, Alcaligenes faecalis, Serratia marcescens, Enterobacter cloacae and Providenicia which were identified as the prominent PAHs-utilizers isolated from CL. Conclusion: This study indicates that the CL samples contain a diverse population of PAHs-degrading bacteria and the use of CL may have a potential for bioremediation of PAHs contaminated sites.

Keywords: polycyclic aromatic hydrocarbons, physico-chemical analyses, compost leachate, microbial and biochemical analyses, phylogenic relations, 16S rDNA sequence analysis

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Authors: Nutthawadee Jampanil, Kattareeya Kumthip, Niwat Maneekarn, Pattara Khamrin

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Rotavirus A is one of the leading causes of acute gastroenteritis in children younger than five years of age, especially in low-income countries in Africa and South Asia. Two live-attenuated oral rotavirus vaccines, Rotarix and RotaTeq, have been introduced into routine immunization programs in many countries and have proven highly effective in reducing the burden of rotavirus-associated morbidity and mortality. In Thailand, Rotarix and RotaTeq vaccines have been included in the national childhood immunization program since 2020. The objectives of this research are to conduct a molecular epidemiological study and to characterize rotavirus genotypes circulating in pediatric patients with acute diarrhea in Chiang Mai, Thailand, from 2020-2022 after the implementation of rotavirus vaccines. Out of 858 stool specimens, 26 (3.0%) were positive for rotavirus A. G3P[8] (23.0%) was detected as the most predominant genotype, followed by G1P[8] (19.2%), G8P[8] (19.2%), G9P[8] (15.3%), G2P[4] (7.7%), G1P[6] (3.9%), G9P[4] (3.9%), and G8P[X] (3.9%). In addition, the uncommon rotavirus strain G3P[23] (3.9%) was also detected in this study, and this G3P[23] strain displayed a genetic background similar to the porcine rotavirus. In conclusion, there was a dramatic change in the prevalence of rotavirus A infection and the diversity of rotavirus A genotypes in pediatric patients in Chiang Mai, Northern Thailand, in the rotavirus post-vaccination period. The finding obtained from this research contributes to a better understanding of rotavirus epidemiology after rotavirus vaccine introduction. Furthermore, the identification of unusual G and P genotype combination strains provides significant evidence for the potential interspecies transmission between human and animal rotaviruses.

Keywords: rotavirus, infectious disease, gastroenteritis, Thailand

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Authors: Ibrahim Ilker Ozyigit, Fatih Tabanli, Sezin Adinir

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In this study, Ascochyta blight resistance was investigated in 34 registered chickpea varieties, which are widely planting in different regions of Turkey. For this aim, molecular marker techniques, such as STMS, RAPD and ISSR were used. Ta2, Ta146 and Ts54 primers were used for STMS, while UBC733 and UBC681 primers for RAPD, and UBC836 and UBC858 primers for ISSR. Ta2, Ts54 and Ta146 (STMS), and UBC733 (RAPD) primers demonstrated the distinctive feature for Ascochyta blight resistance. Ta2, Ts54 and Ta146 primers yielded the quite effective results in detection of resistant and sensitive varieties. Besides, UBC 733 primer distinguished all kinds of standard did not give any reliable results for other varieties since it demonstrated all as resistant. In addition, monomorphic bands were obtained from UBC681 (RAPD), and UBC836 and UBC858 (ISSR) primers, not demonstrating reliable results in detection of resistance against Ascochyta blight disease. Obtained results informed us about both disease resistance and genetic diversity in registered Turkish chickpea varieties. This project was funded through the Scientific Research Projects of Marmara University under Grant Number FEN-C-YLP-070617-0365 and The Scientific and Technological Research Council of Turkey (TUBITAK) under Grant Number 113O070.

Keywords: plant genetics, ISSR, RAPD, STMS

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Authors: Kkochorong Park, Keun Cheon Kim, Hyoban Lee, Eun Ju Lee, Bongsoo Kim

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Introduction of biomaterials such as DNA, RNA, proteins is important for many research areas. There are many methods to introduce biomaterials into living organisms like tissue and cells. To introduce biomaterials, several indirect methods including virus‐mediated delivery, chemical reagent (i.e., lipofectamine), electrophoresis have been used. Such methods are passive delivery using an endocytosis process of cell, reducing an efficiency of delivery. Unlike the indirect delivery method, it has been reported that a direct delivery of exogenous biomolecules into nucleus have been more efficient to expression or integration of biomolecules. Nano-sized material is beneficial for detect signal from cell or deliver stimuli/materials into the cell at cellular and molecular levels, due to its similar physical scale. Especially, because 1 dimensional (1D) nanomaterials such as nanotube, nanorod and nanowire with high‐aspect ratio have nanoscale geometry and excellent mechanical, electrical, and chemical properties, they could play an important role in molecular and cellular biology. In this study, by using single crystalline 1D noble metal nanowire, we fabricated nano-sized 1D injector which can successfully interface with living cells and directly deliver biomolecules into several types of cell line (i.e., stem cell, mammalian embryo) without inducing detrimental damages on living cell. This nano-bio technology could be a promising and robust tool for introducing exogenous biomaterials into living organism.

Keywords: DNA, gene delivery, nanoinjector, nanowire

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Authors: M. Abdullahi, S. Sadiku, Bashar S. Mohammed, J. I. Aguwa

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The properties of hollow sandcrete blocks produced in Minna, Nigeria are presented. Sandcrete block is made of cement, water and sand bound together in certain mix proportions. For the purpose of this work, fifty (50) commercial sandcrete block industries were visited in Minna, Nigeria to obtain block samples and aggregates used for the manufacture, and to also take inventory of the mix composition and the production process. Sieve analysis tests were conduction on the soil sample from various block industries to ascertain their quality to be used for block making. The mix ratios were also investigated. Five (5) nine inches (9’’ or 225mm) blocks were obtained from each block industry and tested for dimensional compliance and compressive strength. The result of test shows that the grading of the sand falls within the limit required by BS 882: 1990. The sand particles generally satisfy the grading requirement of overall grading and also fall in at least one of the classification of coarse grading, medium grading or fine grading. This clearly indicates that the quality of the aggregates used for the production of sandcrete blocks in Minna, Nigeria are of good quality in terms of grading and workable mix can easily be achieved to obtain high quality product. Physical examinations of the block sizes show slight deviation from the standard requirement in NIS 87:2000. Compressive strength of hollow sandcrete blocks in range of 0.12 N/mm2 to 0.54 N/mm2 was obtained which is below the recommendable value of 3.45 N/mm2 for load bearing hollow sandcrete blocks. This indicates that these blocks are below the standard for load-bearing sandcrete blocks and cannot be used as load bearing walling units. The mix composition also indicated low cement content resulting in low compressive strength. Most of the commercial block industries visited do not take curing very serious. Water were only sprinkled ones or twice before the blocks were stacked and made readily available for sale. It is recommended that a mix ratio of 1:4 to 1:6 should be used for the production of sandcrete blocks and proper curing practice should be adhered to. Blocks should also be cured for 14 days before making them available for consumers.

Keywords: compressive strength, dimensions, mix proportions, sandcrete blocks

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Authors: Amjad Almunyif, Amra Alhassni, Sultan Alhassan, Maryam Al Huwayz, Saud Alotaibi, Abdulaziz Almalki, Mohamed Henini

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The effect of rapid thermal annealing (RTA) on the optical properties of InAs quantum dots (QDs) grown at an As overpressure of 2x 10⁻⁶ Torr by molecular beam epitaxy (MBE) on (100) and (311)B GaAs substrates was investigated using photoluminescence (PL) technique. PL results showed that for the as-grown samples, the QDs grown on the high index plane (311)B have lower PL intensity and lower full width at half maximum (FWHM) than those grown on the conventional (100) plane. The latter demonstrates that the (311)B QDs have better size uniformity than (100) QDs. Compared with as-grown samples, a blue-shift was observed for all samples with increasing annealing temperature from 600°C to 700°C. For (100) samples, a narrowing of the FWHM was observed with increasing annealing temperature from 600°C to 700°C. However, in (311)B samples, the FWHM showed a different behaviour; it slightly increased when the samples were annealed at 600°C and then decreased when the annealing temperature increased to 700°C. As expected, the PL peak intensity for all samples increased when the laser excitation power increased. The PL peak energy temperature dependence showed a strong redshift when the temperature was increased from 10 K to 120 K. The PL peak energy exhibited an abnormal S-shape behaviour as a function of temperature for all samples. Most samples exhibited a significant enhancement in their activation energies when annealed at 600°C and 700°C, suggesting that annealing annihilated defects created during sample growth.

Keywords: RTA, QDs, InAs, MBE

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Authors: Emma K. Sales

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Durian is the flagship fruit of Mindanao and there is an abundance of several cultivars with many confusing identities/ names. The project was conducted to develop procedure for reliable and rapid detection and sorting of durian planting materials. Moreover, it is also aimed to establish specific genetic or DNA markers for routine testing and authentication of durian cultivars in question. The project developed molecular procedures for routine testing. SSR primers were also screened and identified for their utility in discriminating durian cultivars collected. Results of the study showed the following accomplishments; 1. Twenty (29) SSR primers were selected and identified based on their ability to discriminate durian cultivars, 2. Optimized and established standard procedure for identification and authentication of Durian cultivars 3. Genetic profile of durian is now available at Biotech Unit. Our results demonstrate the relevance of using molecular techniques in evaluating and identifying durian clones. The most polymorphic primers tested in this study could be useful tools for detecting variation even at the early stage of the plant especially for commercial purposes. The process developed combines the efficiency of the microsatellites development process with the optimization of non-radioactive detection process resulting in a user-friendly protocol that can be performed in two (2) weeks and easily incorporated into laboratories about to start microsatellite development projects. This can be of great importance to extend microsatellite analyses to other crop species where minimal genetic information is currently available. With this, the University can now be a service laboratory for routine testing and authentication of durian clones.

Keywords: DNA, SSR analysis, genotype, genetic diversity, cultivars

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Authors: Mariana Gomez Gomez, Maria Elena Sanchez Vergara

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Many sustainable approaches to generate electric energy have emerged in the last few decades; one of them is through solar cells. Yet, this also has the disadvantage of highly polluting inorganic semiconductor manufacturing processes. Therefore, the use of molecular semiconductors must be considered. In this work, allene compounds C24H26O4 and C24H26O5 were used as dopants to manufacture semiconductors films based on PbPc by high-vacuum evaporation technique. IR spectroscopy was carried out to determine the phase and any significant chemical changes which may occur during the thermal evaporation. According to UV-visible spectroscopy and Tauc’s model, the deposition process generated thin films with an activation energy range of 1.47 to 1.55 eV for direct transitions and 1.29 to 1.33 eV for indirect transitions. These values place the manufactured films within the range of low bandgap semiconductors. The flexible devices were manufactured: polyethylene terephthalate (PET), Indium tin oxide (ITO)/organic semiconductor/ Cubic Close Packed (CCP). The characterization of the devices was carried out by evaluating electrical conductivity using the four-probe collinear method. I-V curves were obtained under different lighting conditions at room temperature. OS1 (PbPc/C24H26O4) showed an Ohmic behavior, while OS2 (PbPc/C24H26O5) reached higher current values ​​at lower voltages. The results obtained show that the semiconductors devices doped with allene compounds can be used in the manufacture of optoelectronic devices.

Keywords: electrical properties, optical gap, phthalocyanine, thin film.

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Authors: Shradha S. Binani, P. S. Bodke, R. V. Joat

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Recent decades have witnessed an exponential growth in the field of acoustical parameters and ultrasound on solid, liquid and gases. Ultrasonic propagation parameters yield valuable information regarding the behavior of liquid systems because intra and intermolecular association, dipolar interaction, complex formation and related structural changes affecting the compressibility of the system which in turn produces variations in the ultrasonic velocity. The acoustic and thermo dynamical parameters obtained in ultrasonic study show that ion-solvation is accompanied by the destruction or enhancement of the solvent structure. In the present paper the ultrasonic velocity (v), density (ρ), viscosity(η) have been measured for the pharmacological important compound 2-hydroxy substituted phenyl pyrimidine derivative (2-hydroxy-4-(4’-methoxy phenyl)-6-(2’-hydroxy-4’-methyl-5’-chlorophenyl)pyrimidine) in ethanol as a solvent by using different concentration at constant room temperature. These experimental data have been used to estimate physical parameter like adiabatic compressibility, intermolecular free length, relaxation time, free volume, specific acoustic impedance, relative association, Wada’s constant, Rao’s constant etc. The above parameters provide information in understanding the structural and molecular interaction between solute-solvent in the drug solution with respect to change in concentration.

Keywords: acoustical parameters, ultrasonic velocity, density, viscosity, 2-hydroxy substituted phenyl pyrimidine derivative

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Authors: Asma Poursoroush

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Solid-supported lipid bilayers are often used as a simple model for studies of biological membranes. The presence of a solid substrate that interacts attractively with lipid head-groups is expected to affect the phase behavior of the supported bilayer. Molecular dynamics simulations of a coarse-grained model are thus performed to investigate the phase behavior of supported one-component lipid bilayer membranes. Our results show that the attraction of the lipid head groups to the substrate leads to a phase behavior that is different from that of a free standing lipid bilayer. In particular, we found that the phase behaviors of the two leaflets are decoupled in the presence of a substrate. The proximal leaflet undergoes a clear gel-to-fluid phase transition at a temperature lower than that of a free standing bilayer, and that decreases with increasing strength of the substrate-lipid attraction. The distal leaflet, however, undergoes a change from a homogeneous liquid phase at high temperatures to a heterogeneous state consisting of small liquid and gel domains, with the average size of the gel domains that increases with decreasing temperature. While the chain order parameter of the proximal leaflet clearly shows a gel-fluid phase transition, the chain order parameter of the distal leaflet does not exhibit a clear phase transition. The decoupling in the phase behavior of the two leaflets is due to a non-symmteric lipid distribution in the two leaflets resulting from the presence of the substrate.

Keywords: membrane, substrate, molecular dynamics, simulation

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Authors: V.Barbakadze, L.Gogilashvili, L.Amiranashvili, M.Merlani, K.Mulkijanyan

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The high-molecular fractions from the several species of two genera (Symphytum and Anchusa) of Boraginaceae family Symphytum asperum, S. caucasicum, S. officinale, and Anchusa italica were isolated. According to IR, 13C and 1H NMR, 2D heteronuclear 1H/13C HSQC spectral data and 1D NOE experiment, the main structural element of these preparations was found to be a regularly substituted polyoxyethylene, namely poly[3-(3,4-dihydroxyenyl)glyceric acid] (PDPGA) or poly[oxy-1-carboxy-2-(3,4-dihydroxyphenyl)ethylene]. Such caffeic acid-derived biopolymer to our knowledge has not been known and has been identified for the first time. This compound represents a new class of natural polyethers with a residue of 3-(3,4-dihydroxyphenyl)glyceric acid as the repeating unit. Most of the carboxylic groups of PDPGA from A. italica unlike the polymer of S. asperum, S. caucasicum, and S. officinale are methylated. The 2D DOSY experiment gave the similar diffusion coefficient for the methylated and non-methylated signals of A. italica PDPGA. Both sets of signals fell in the same horizontal. This would imply a similar molecular weight for methylated and non-methylated polymers. This was further evidenced by graphic representations of the intensity decay of the 1H signals of aromatic H-2″ and H-1 at δ 7.16 and 5.24 and that of the methoxy group at δ 3.85. These three signals essentially showed the same curve shape. According to results of in vitro and in vivo experiments PDPGA of S.asperum and S.caucasicum could be considered as potential anti-inflammatory, wound healing and anti-cancer therapeutic agent.

Keywords: caffeic acid-derived polyether, poly[3-(3, 4-dihydroxyphenyl)glyceric acid], poly[oxy-1-carboxy-2-(3, 4-dihydroxyphenyl)ethylene], symphytum, anchusa

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Authors: Kumbharkhane Ashok

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The time domain dielectric relaxation spectroscopy (TDRS) probes the interaction of a macroscopic sample with a time-dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the DRS technique covers an extensive dynamical process, its corresponding frequency range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy which yield information on the motions of individual molecules. An experimental set up for Time Domain Reflectometry (TDR) technique from 10 MHz to 30 GHz has been developed for the aqueous solutions. This technique has been very simple and covers a wide band of frequencies in the single measurement. Dielectric Relaxation Spectroscopy is especially sensitive to intermolecular interactions. The complex permittivity spectra of aqueous solutions have been fitted using Cole-Davidson (CD) model to determine static dielectric constants and relaxation times for entire concentrations. The heterogeneous molecular interactions in aqueous solutions have been discussed through Kirkwood correlation factor and excess properties.

Keywords: liquid, aqueous solutions, time domain reflectometry

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Authors: Lu Yang, Keng Po Lai

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Metformin, a well-known clinical drug against diabetes, is found with potential anti-diabetic and anti-obese benefits, as reported in increasing evidences. However, the current clinical and experimental investigations are not to reveal the detailed mechanisms of metformin-anti-obesity/hypertension. We have used the bioinformatics strategy, including network pharmacology and molecular docking methodology, to uncover the key targets and pathways of bioactive compounds against clinical disorders, such as cancers, coronavirus disease. Thus, in this report, the in-silico approach was utilized to identify the hug targets, pharmacological function, and mechanism of metformin against obesity and hypertension. The networking analysis identified 154 differentially expressed genes of obesity and hypertension, 21 interaction genes, and 6 hug genes of metformin treating hypertensive obesity. As a result, the molecular docking findings indicated the potent binding capability of metformin with the key proteins, including interleukin 6 (IL-6) and chemokine (C-C motif) Ligand 2 (CCL2), in hypertensive obesity. The metformin-exerted anti-hypertensive obesity action involved in metabolic regulation, inflammatory reaction. And the anti-hypertensive obesity mechanisms of metformin were revealed, including regulation of inflammatory and immunological signaling pathways for metabolic homeostasis in tissue and microenvironmental melioration in blood pressure. In conclusion, our identified findings with bioinformatics analysis have demonstrated the detailed hug and pharmacological targets, biological functions, and signaling pathways of metformin treating hypertensive obesity.

Keywords: metformin, obesity, hypertension, bioinformatics findings

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Authors: Shazia Mannan, Zunera Khalid, Hammad-Ul-Mubeen

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Wingless type Mouse mammary tumor virus (MMTV) Integration site-10B (Wnt10B) is an important member of the Wnt protein family that functions as cellular messenger in paracrine manner. Aberrant Wnt10B activity is the cause of several abnormalities including cancers of breast, cervix, liver, gastric tract, esophagus, pancreas as well as physiological problems like obesity, and osteoporosis. The objective of this study was to determine the possible inhibitors against aberrant expression of Wnt10B in order to prevent and treat the physiological disorders associated with it. Wnt10B3D structure was predicted by using comparative modeling and then analyzed by PROCHECK, Verify3D, and Errat. The model having 84.54% quality value was selected and acylated to satisfy the hydrophobic nature of Wnt10B. For search of inhibitors, virtual screening was performed on Natural Products (NP) database. The compounds were filtered and ligand-based screening was performed using the antagonist for mouse Wnt-3A. This resulted in a library of 272 unique compounds having most potent drug like activities for Wnt-4. Out of the 271 molecules analyzed three small molecules ZINC35442871, ZINC85876388, and ZINC00754234 having activity against Wnt4 abbarent expression were found common through docking experiment of Wnt10B. It is concluded that the three molecules ZINC35442871, ZINC85876388, and ZINC00754234 can be considered as lead compounds for performing further drug designing experiments against aberrant Wnt expressions.

Keywords: Wnt10B inhibitors, comparative computational studies, proto-oncogene, molecular docking

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Authors: Babak Safaei, Ahmad Ghanbari, Arash Rahmani

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In the present study, the free vibration characteristics of double-walled carbon nanotubes (DWCNTs) are investigated. The small-scale effects are taken into account using the Eringen’s nonlocal elasticity theory. The nonlocal elasticity equations are implemented into the different classical beam theories namely as Euler-Bernoulli beam theory (EBT), Timoshenko beam theory (TBT), Reddy beam theory (RBT), and Levinson beam theory (LBT) to analyze the free vibrations of DWCNTs in which each wall of the nanotubes is considered as individual beam with van der Waals interaction forces. Generalized differential quadrature (GDQ) method is utilized to discretize the governing differential equations of each nonlocal beam model along with four commonly used boundary conditions. Then molecular dynamics (MD) simulation is performed for a series of armchair and zigzag DWCNTs with different aspect ratios and boundary conditions, the results of which are matched with those of nonlocal beam models to extract the appropriate values of the nonlocal parameter corresponding to each type of chirality, nonlocal beam model and boundary condition. It is found that the present nonlocal beam models with their proposed correct values of nonlocal parameter have good capability to predict the vibrational behavior of DWCNTs, especially for higher aspect ratios.

Keywords: double-walled carbon nanotubes, nonlocal continuum elasticity, free vibrations, molecular dynamics simulation, generalized differential quadrature method

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: batch bulk methyl methacrylate polymerization, adaptive sampling, machine learning, large margin nearest neighbor regression

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Authors: Leila Noori, Rosario Barone, Francesca Rappa, Antonella Marino Gammazza, Alessandra Maria Vitale, Giuseppe Donato Mangano, Giusy Sentiero, Filippo Macaluso, Kathryn H. Myburgh, Francesco Cappello, Federica Scalia

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The neuromuscular system controls, directs, and allows movement of the body through the action of neural circuits, which include motor neurons, sensory neurons, and skeletal muscle fibers. Protein homeostasis of the involved cytotypes appears crucial to maintain the correct and prolonged functions of the neuromuscular system, and both neuronal cells and skeletal muscle fibers express significant quantities of protein chaperones, the molecular machinery responsible to maintain the protein turnover. Genetic mutations or defective post-translational modifications of molecular chaperones (i.e., genetic or acquired chaperonopathies) may lead to neuromuscular disorders called as neurochaperonopathies. The limited knowledge of the effects of the defective chaperones on skeletal muscle fibers and neurons impedes the progression of therapeutic approaches. A distinct genetic variation of CCT5 gene encoding for the subunit 5 of the chaperonin CCT (Chaperonin Containing TCP1; also known as TRiC, TCP1 Ring Complex) was recently described associated with severe distal motor neuropathy by our team. In this study, we investigated the histopathological abnormalities of the skeletal muscle biopsy of the pediatric patient affected by the mutation Leu224Val in the CCT5 subunit. We provide molecular and structural features of the diseased skeletal muscle tissue that we believe may be useful to identify undiagnosed cases of this rare genetic disorder. We investigated the histological abnormalities of the affected tissue via hematoxylin and eosin staining. Then we used immunofluorescence and qPCR techniques to explore the expression and distribution of CCT5 in diseased and healthy skeletal muscle tissue. Immunofluorescence and immunohistochemistry assays were performed to study the sarcomeric and structural proteins of skeletal muscle, including actin, myosin, tubulin, troponin-T, telethonin, and titin. We performed Western blot to examine the protein expression of CCT5 and some heat shock proteins, Hsp90, Hsp60, Hsp27, and α-B crystallin, along with the main client proteins of the CCT5, actin, and tubulin. Our findings revealed muscular atrophy, abnormal morphology, and different sizes of muscle fibers in affected tissue. The swollen nuclei and wide interfiber spaces were seen. Expression of CCT5 had been decreased and showed a different distribution pattern in the affected tissue. Altered expression, distribution, and bandage pattern were detected by confocal microscopy for the interested muscular proteins in tissue from the patient compared to the healthy control. Protein levels of the studied Hsps normally located at the Z-disk were reduced. Western blot results showed increased levels of the actin and tubulin proteins in the diseased skeletal muscle biopsy compared to healthy tissue. Chaperones must be expressed at high levels in skeletal muscle to counteract various stressors such as mechanical, oxidative, and thermal crises; therefore, it seems relevant that defects of molecular chaperones may result in damaged skeletal muscle fibers. So far, several chaperones or cochaperones involved in neuromuscular disorders have been defined. Our study shows that alteration of the CCT5 subunit is associated with the damaged structure of skeletal muscle fibers and alterations of chaperone system components and paves the way to explore possible alternative substrates of chaperonin CCT. However, further studies are underway to investigate the CCT mechanisms of action to design applicable therapeutic strategies.

Keywords: molecular chaperones, neurochaperonopathy, neuromuscular system, protein homeostasis

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Authors: Ya-Ting Liao, Chien-Chang Huang

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Green diesel is a renewable biofuel obtained from plant oil or fatty acid deoxygenation. Because the molecular structure of green diesel is similar to that of fossil fuel, green diesel can be directly used in present vehicle engines without blending with fossil fuel. In this study, mesoporous carbon-based catalysts with doped metal ions, such as Mg, Ni, or Fe, were prepared using co-polymers and gallic acid as molecular templates and carbon sources, respectively. The prepared catalysts were then applied to carry out the deoxygenation of fatty acid and waste cooking oil. To obtain the highest net energy from the produced green diesel, the catalyzed deoxygenation reaction and catalyst preparation processes were carried out under ambient conditions, respectively, to avoid using H₂ as a reagent and reducing agent. XRD, BET, SEM, EDS, FT-IR, and pyridine-IR characterized the composition and configuration of the prepared catalyst. The results display that the doped metal ions were well-dispersed in the carbon-based catalyst and the surface of the catalysts was rich in Lewis acid sites after the catalysts were calcined at the proper temperature. The pore size present on the catalyst was 9-11 nm. To catalyze the deoxygenation of fatty acid by the prepared catalysts at 320℃ under H₂-free conditions, high fatty acid conversion (99%) and high selectivity for hydrocarbons (78%) were obtained when the ratio of doped Ni to doped Mg was optimized.

Keywords: ordered mesoporous carbon, catalysts, hydrocarbons, deoxygenation

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Authors: Soukaina Motia, Nadia El Alami El Hassani, Alassane Diouf, Benachir Bouchikhi, Nezha El Bari

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Parabens are the antimicrobial molecules largely used in cosmetic products as a preservative agent. Among them, the methylparaben (MP) is the most frequently used ingredient in cosmetic preparations. Nevertheless, their potential dangers led to the development of sensible and reliable methods for their determination in environmental samples. Firstly, a sensitive and selective molecular imprinted polymer (MIP) based on screen-printed gold electrode (Au-SPE), assembled on a polymeric layer of carboxylated poly(vinyl-chloride) (PVC-COOH), was developed. After the template removal, the obtained material was able to rebind MP and discriminate it among other interfering species such as glucose, sucrose, and citric acid. The behavior of molecular imprinted sensor was characterized by Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV) and Electrochemical Impedance Spectroscopy (EIS) techniques. Then, the biosensor was found to have a linear detection range from 0.1 pg.mL^-1 to 1 ng.mL^-1 and a low limit of detection of 0.12 fg.mL^-1 and 5.18 pg.mL^-1 by DPV and EIS, respectively. For applications, this biosensor was employed to determine MP content in four wastewaters in Meknes city and two cosmetic products (shower gel and shampoo). The operational reproducibility and stability of this biosensor were also studied. Secondly, another MIP biosensor based on tungsten trioxide (WO₃) functionalized by gold nanoparticles (Au-NPs) assembled on a polymeric layer of PVC-COOH was developed. The main goal was to increase the sensitivity of the biosensor. The developed MIP biosensor was successfully applied for the MP determination in wastewater samples and cosmetic products.

Keywords: cosmetic products, methylparaben, molecularly imprinted polymer, wastewater

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Authors: H. Aripin, I. Made Joni, Edvin Priatna, Nundang Busaeri, Svilen Sabchevski

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In this investigation, manganese has been produced from medium grade manganese ore from Karangnunggal mine (West Java, Indonesia). The ores were grinded using a jar mill to pass through a 150 mesh sieve. The effects of keeping it at a temperature of 1200 °C in methane gas on the structural properties have been studied. The material’s properties have been characterized on the basis of the experimental data obtained using X-ray fluorescence (XRF), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy. It has been found that the ore contains MnO₂ as the main constituents at about 46.80 wt.%. It can be also observed that the ore particles are agglomerated forming dense grains with different texture and morphology. The irregular-shaped grains with dark contrast, the large brighter grains, and smaller grains with bright texture and smooth surfaces are associated with the presence of manganese, calcium, and quartz, respectively. From XRD patterns, MnO₂ is reduced to hausmannite (Mn₃O₄), manganosite (MnO) and manganese carbide (Mn₇C₃). At a temperature of 1200°C the keeping time does not have any effect on the formation of crystals and the crystalline phases remain almost unchanged in the time range from 15 to 90 minutes. An increase of the keeping time up to 45 minutes during the sintering process leads to an increase of the MnO concentration, while at 90 minutes, the concentration decreases. At longer keeping times the excess reaction of the methane gas and manganese oxide in the ore causes an increase of carbon deposition. As a result, it blocks the particle surface and then hinders the reduction process of manganese oxide. From FTIR spectrum allows one to explain that the appearance of C=O stretching mode arises from absorption of atmospheric methane and manganese oxide of the ore. The intensity of this band increases with increasing the keeping time, indicating an increase of carbon deposition on the surface of manganese oxide.

Keywords: manganese, medium grade manganese ore, structural properties, keeping the temperature, carbon deposition

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Authors: Weirong Wang, Shenghong Huang, Xisheng Luo, Zhenyu Li

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Material mixing process and related dynamic issues at extreme compressing conditions have gained more and more concerns in last ten years because of the engineering appealings in inertial confinement fusion (ICF) and hypervelocity aircraft developments. However, there lacks models and methods that can handle fully coupled turbulent material mixing and complex fluid evolution under conditions of high energy density regime up to now. In aspects of macro hydrodynamics, three numerical methods such as direct numerical simulation (DNS), large eddy simulation (LES) and Reynolds-averaged Navier–Stokes equations (RANS) has obtained relative acceptable consensus under the conditions of low energy density regime. However, under the conditions of high energy density regime, they can not be applied directly due to occurrence of dissociation, ionization, dramatic change of equation of state, thermodynamic properties etc., which may make the governing equations invalid in some coupled situations. However, in view of micro/meso scale regime, the methods based on Molecular Dynamics (MD) as well as Monte Carlo (MC) model are proved to be promising and effective ways to investigate such issues. In this study, both classical MD and first-principle based electron force field MD (eFF-MD) methods are applied to investigate Richtmyer-Meshkov Instability of metal Lithium and gas Hydrogen (Li-H2) interface mixing at different shock loading speed ranging from 3 km/s to 30 km/s. It is found that: 1) Classical MD method based on predefined potential functions has some limits in application to extreme conditions, since it cannot simulate the ionization process and its potential functions are not suitable to all conditions, while the eFF-MD method can correctly simulate the ionization process due to its ‘ab initio’ feature; 2) Due to computational cost, the eFF-MD results are also influenced by simulation domain dimensions, boundary conditions and relaxation time choices, etc., in computations. Series of tests have been conducted to determine the optimized parameters. 3) Ionization induced by strong shock compression has important effects on Li-H2 interface evolutions of RMI, indicating a new micromechanism of RMI under conditions of high energy density regime.

Keywords: first-principle, ionization, molecular dynamics, material mixture, Richtmyer-Meshkov instability

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Authors: Keaghan Brown

Abstract:

The prioritization of drug resistance mutations impacting protein folding or protein-drug and protein-DNA interactions within macromolecular systems is critical to the success of treatment regimens. With a continual increase in computational tools to assess these impacts, the need for scalability and reproducibility became an essential component of computational analysis and experimental research. Here it introduce a bioinformatics pipeline that combines several structural analysis tools in a simplified workflow, by optimizing the present computational hardware and software to automatically ease the flow of data transformations. Utilizing preestablished software tools, it was possible to develop a pipeline with a set of pre-defined functions that will automate mutation introduction into the HIV-1 Integrase protein structure, calculate the gain and loss of polar interactions and calculate the change in energy of protein fold. Additionally, an automated molecular dynamics analysis was implemented which reduces the constant need for user input and output management. The resulting pipeline, Automated Mutation Introduction and Analysis (AMIA) is an open source set of scripts designed to introduce and analyse the effects of mutations on the static protein structure as well as the results of the multi-conformational states from molecular dynamic simulations. The workflow allows the user to visualize all outputs in a user friendly manner thereby successfully enabling the prioritization of variant systems for experimental validation.

Keywords: automated workflow, variant prioritization, drug resistance, HIV Integrase

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Authors: Nuha Mansour Alhazmi, Magda Mohamed Aly, Fardus M. Bokhari, Ahmed Bahieldin, Sherif Edris

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Out of 30 fungal isolates, 2 new isolates were proven to degrade poly-β-hydroxybutyrate (PHB). Enzyme assay for these isolates indicated the optimal environmental conditions required for depolymerase enzyme to induce the highest level of biopolymer degradation. The two isolates were basically characterized at the morphological level as Trichoderma asperellum (isolate S1), and Aspergillus fumigates (isolate S2) using standard approaches. The aim of the present study was to characterize these two isolates at the molecular level based on the highly diverged rRNA gene(s). Within this gene, two domains of the ribosome large subunit (LSU) namely internal transcribed spacer (ITS) and 26S were utilized in the analysis. The first domain comprises the ITS1/5.8S/ITS2 regions ( > 500 bp), while the second domain comprises the D1/D2/D3 regions ( > 1200 bp). Sanger sequencing was conducted at Macrogen (Inc.) for the two isolates using primers ITS1/ITS4 for the first domain, while primers LROR/LR7 for the second domain. Sizes of the first domain ranged between 594-602 bp for S1 isolate and 581-594 bp for S2 isolate, while those of the second domain ranged between 1228-1238 bp for S1 isolate and 1156-1291 for S2 isolate. BLAST analysis indicated 99% identities of the first domain of S1 isolate with T. asperellum isolates XP22 (ID: KX664456.1), CTCCSJ-G-HB40564 (ID: KY750349.1), CTCCSJ-F-ZY40590 (ID: KY750362.1) and TV (ID: KU341015.1). BLAST of the first domain of S2 isolate indicated 100% identities with A. fumigatus isolate YNCA0338 (ID: KP068684.1) and strain MEF-Cr-6 (ID: KU597198.1), while 99% identities with A. fumigatus isolate CCA101 (ID: KT877346.1) and strain CD1621 (ID: JX092088.1). Large numbers of other T. asperellum and A. fumigatus isolates and strains showed high level of identities with S1 and S2 isolates, respectively, based on the diversity of the first domain. BLAST of the second domain of S1 isolate indicated 99 and 100% identities with only two strains of T. asperellum namely TR 3 (ID: HM466685.1) and G (ID: KF723005.1), respectively. However, other T. species (ex., atroviride, hamatum, deliquescens, harzianum, etc.) also showed high level of identities. BLAST of the second domain of S2 isolate indicated 100% identities with A. fumigatus isolate YNCA0338 (ID: KP068684.1) and strain MEF-Cr-6 (ID: KU597198.1), while 99% identities with A. fumigatus isolate CCA101 (ID: KT877346.1) and strain CD1621 (ID: JX092088.1). Large numbers of other A. fumigatus isolates and strains showed high level of identities with S2 isolate. Overall, the results of molecular characterization based on rRNA diversity for the two isolates of T. asperellum and A. fumigatus matched those obtained by morphological characterization. In addition, ITS domain proved to be more sensitive than 26S domain in diversity profiling of fungi at the species level.

Keywords: Aspergillus fumigates, Trichoderma asperellum, PHB, degradation, BLAST, ITS, 26S, rRNA

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Authors: Dylan Treger, Lujia Zhang, Xiaoxiao Jia, Jessica H. Hui, Munkh-Amgalan Gantumur, Mizhou Hui, Li Liu

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Hyaluronic acid (HA) is involved in wound healing via inflammation, granulation, and re-epithelialization mechanisms. The poor physical properties of natural high-molecular-weight polymers limit their direct use in the medical field. In this clinical study, we investigated whether the local injection of a tissue-permeable 35 kDa HA fragment (HA35) could favor the healing process in patients with chronic wounds accompanied by neuropathic pain. The HA35 fragments were freshly manufactured by degradation of high-molecular-weight HA with bovine testis-derived hyaluronidase PH20. Twenty patients in this study had nonhealing wounds and wound-related pain for more than 3 months. Freshly produced HA35 was locally injected into healthy skin immediately surrounding chronic wounds once a day for 10 days. Wound-associated pain and the degree of wound healing were evaluated. The injection of HA35 relieved the pain associated with chronic wounds in 24 hours. HA35 treatment significantly promoted the healing of chronic wounds, including expanded fresh granulation tissue on the wounds; reduced darkness or redness, dryness, and damaged areas on the surface of the skin surrounding the wounds; and decreased the size of the wound area. It can be concluded that the topical injection of tissue-permeable HA35 around chronic wounds has great potential to promote wound healing.

Keywords: 35 kDa hyaluronan fragment HA35, chronic wound, wound healing, tissue permeability

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Authors: Sara Torabi, Sadegh Khazalpour, Mahdi Jamshidi

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Nitro aromatic compounds are valuable materials because of their applications in the preparation of chemical intermediates for the synthesis of dyes, plastics, perfumes, energetic materials, and pharmaceuticals. Chemical and electrochemical procedures are reported for nitration of aromatic compounds. Flavonoid derivatives are present in many vegetables and fruits and are constituent of many common pharmaceuticals and dietary supplements. Electrochemistry provides very versatile means for the electrosynthesis, mechanistic and kinetic studies. To the best of our knowledge, and despite the importance of these compounds in numerous scientific fields, there are no reports on the electrochemical nitration of Quercetin derivatives. Herein, we describe a green electrochemical synthesis of a nitro compound. In this work, electrochemical oxidation of Quercetin has been studied in the presence of nitrite ion as a nucleophile in acetate buffer solution (c = 0.2 M, pH = 6.0), by means of cyclic voltammetry and controlled-potential coulometry. The results indicate the participation of produced o-benzoquinones in Michael reaction with nitrite ion (in the divided cell) to form the corresponding nitro diol (EC mechanism). The purity of product and characterization was done using ¹H NMR, ¹³C NMR, FTIR spectroscopic techniques. The presented strategies use a water/ethanol mixture as solvent. Ethanol as cosolvent was also used in the previous studies because of its low cost, safety, easy availability, recyclability, bioproductability, and biodegradability. These strategies represent a one-pot and facile process for the synthesis of nitro compound in high yield and purity under green conditions.

Keywords: electrochemical synthesis, green chemistry, cyclic voltammetry, molecular docking

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