Synthesis, topology, molecular docking and dynamics studies of o-phenylenediamine derivative.

The N, N'-(1,2-phenylene) bis (1- (4- chlorophenyl) methanimine) (CS4) was synthesized and characterized by infrared (IR), absorption (UV-vis) and NMR (1H and 13C) spectral analyses. The structural parameters, vibrational frequencies, potential energy and the distribution analysis (PED) were calculated by using DFT with the basis set of B3LYP/cc-pVDZ and these spectral values were compared to the experimental values. HOMO and LUMO studied were performed in order to understand the stability and biological activity of the compound. The most reactive sites on the compound were investigated by utilizing MEP energy surface and Fukui function descriptor with the natural population analysis (NPA) of the charges. The study of the natural bond orbitals (NBO) reveals the delocalization of the intramolecular interaction of the charges in the compound. Additionally, topological investigations (ELF, LOL), determination of thermodynamic parameters and noncovalent interaction (NCI) study by using topology (RDG) analysis were also carried out. Finally, the molecular docking and molecular dynamics simulations was carried out by examining against glycosylphosphatidylinositol phospholipase D inhibitor receptor for distinct protein targets (3MZG).Communicated by Ramaswamy H. Sarma.

Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol.

The novel Schiff's base (CS6) was synthesized and confirmed by various studies. The B3LYP/cc-pVDZ basis set was used for theoretical study and the results indicated that both the theoretical and experimental studies correlated well. The interaction energy of CS6-water complex calculated by using the local energy decomposition analysis was found to be -7.28 kcal/mol. The TD-TFT method was used for the calculation of electronic absorption spectrum. This study confirmed that the observed wavelength and the simulated wavelength in the electronic spectra were almost similar. The electrophilic and nucleophilic attacking sites of the titled compound were identified by using FMO and MEP studies. The highest stabilization energy (30.19 kcal/mol) formed by LP (2) O24 to anti-bonding σ*(C18-C19) was confirmed by the NBO study. The localized and delocalized electrons were confirmed by ELF and LOL studies. The hydrogen bond interaction as well as the physical and chemical properties of CS6 indicated that it showed a moderate similarity to the drugs. The docking study confirmed that the dehydro-L-gulonate decarboxylase inhibitor (1Q6O) could interact with CS6 compound with the binding energy of -5.26 kcal/mol.Communicated by Ramaswamy H. Sarma.

Functionalized chitosan and sodium alginate for the effective removal of recalcitrant organic pollutants.

In this work, the study of an oxidative-coupling reaction by immobilization of laccase or horseradish peroxidase (HRP) onto chitosan and sodium alginate was reported. The oxidative-coupling reaction of three recalcitrant organic pollutants (ROPs) such as chlorophenol compounds including 2,4-dichlorophenol (DCP), 2,4,6- trichlorophenol (TCP), pentachlorophenol (PCP) was studied. The results showed that the systems with immobilized laccase or horseradish peroxidase had broader range of optimum pH and temperature when compared to that of free laccase and horseradish peroxidase. The removal efficiencies of DCP, TCP and PCP within 6 h were found to be 77 %, 90 % and 83 %, respectively. The rate constants of the first order reactions for laccase were arranged as 0.30 h-1 (TCP) > 0.13 h-1 (DCP) > 0.11 h-1 (PCP) and the rate constants for HRP were arranged as 0.42 h-1 (TCP) > 0.32 h-1 (PCP) > 0.25 h-1 (DCP). The removal rate of TCP was found to be the highest among all and the removal efficiency of ROPs by HRP was always better than that of laccase. The major products of the reaction were identified by LC-MS and confirmed as humic-like polymers.

Isolation, purification and characterization of proteinaceous fungal α-amylase inhibitor from rhizome of Cheilocostus speciosus (J.Koenig) C.D.Specht.

As the aim of this present study, a proteinaceous α-amylase inhibitor has been isolated from the rhizome of Cheilocostus specious (C. speciosus) and was purified using DEAE cellulose anion exchange chromatography followed by gel filtration using Sephacryl-S-200 column. The purity and molecular mass of the purified inhibitor was determined by SDS-PAGE and LC-MS respectively. The molecular mass of the purified inhibitor was determined to be 31.18kDa. Protein-protein docking was also carried out as molecular model. Model validation methods such as Ramachandran plot and Z-score plot were adopted to validate the structural description (sequence analysis) of proteins. The inhibitory activity was confirmed using spectrophotometric and reverse zymogram analyses. This 31.18kDa protein from C. speciosus inhibited the activity of fungal α-amylase by 71% at the level of ion exchange chromatography and 96% after gel filtration. The inhibition activity of the α-amylase inhibitor was stable and high at optimum pH6 (52.2%) and temperatures of 30-40°C (72.2%). Thus it was suggested that the main responsible for the versatile biological and pharmacological activities of C. speciosus is due to its primary metabolites (proteins) only.

A facile approach to the isolation of proteins in Ferula asafoetida and their enzyme stabilizing, anti-microbial and anti-oxidant activity.

The objective of the present study was to identify the proteome pattern, isolate and study the functions of selective proteins from Ferula asafoetida root exudate using chromatographic techniques. The root exudate proteins were fractionated using ion-exchange and gel filtration chromatography. A range of bioactive protein fractions were then separated in sufficient quantity which is the focus of this study. Based on studies, here we report three main proteins with molecular weights 14kDa, 27kDa, and 39kDa. The biological and pharmacological activities of both purified and unpurified proteins obtained were extensively studied to understand their significance. The study revelaed that 27kDa protein interestingly stabilized trypsin activity in 24h of time and retained about 64% of the enzyme activity. Analyses confirmed 40°C and pH 8.0 are the optimum temperature and pH respectively. The 39kDa protein remarkably increased the activity of chymotrypsin and the 14kDa protein showed anti-bacterial activity against Pseudomonas aeruginosa. Invariably all of the three purified proteins showed enhanced anti-oxidant activity. In conclusion, results here obtained suggested that the primary metabolites (proteins) in asafoetida are mainly responsible for its versatile biological and pharmacological activities.

A versatile chitosan/ZnO nanocomposite with enhanced antimicrobial properties.

Porous chitosan membrane was fabricated by casting method using silica particles. Simultaneously nano ZnO was synthesized by green-synthesis method using tung ting oolong tea extract. Chitosan membrane was combined with nano ZnO in order to increase its antimicrobial activity. Through observations obtained from various techniques such as XRD, SEM, FT-IR, UV-visible and fluorescence emission analyses, chitosan was seen to be able to incorporate nano ZnO in the nanocomposite membrane. A blue shift (from 360 to 335 nm) was observed in the UV-visible spectrum of nanocomposite and fluorescence emission intensity of nanocomposite was considerably lower than that of nano ZnO. Gram negative organism Klebsiella planticola (MTCC2727) and Gram positive organism Bacillus substilis (MTCC3053) were used to test the antibacterial and antifouling activities of newly synthesized nanocomposite chitosan/ZnO membrane. The nanocomposite chitosan/ZnO membrane promisingly inhibited the bacterial growth when compared with as-synthesized chitosan. Gram negative K. planticola (MTCC2727) was comparatively more susceptible for inhibition than that of Gram positive Bacillus substilis (MTCC3053). In conclusion, nanocomposite obtained in this study showed enhanced antibacterial and antifouling activities. We believed that the enhanced physical properties of nanocomposite achieved by incorporating nano ZnO in the chitosan matrix could be beneficial in various applications.

Effects of porogen and cross-linking agents on improved properties of silica-supported macroporous chitosan membranes for enzyme immobilization.

A series of silica-supported macroporous chitosan membranes (CM15, CM20, and CM25) was prepared by varying the ratio of 70-230-µm-sized silica particles. These synthesized membranes were further cross-linked using different cross-linking agents for covalent immobilization of biological macromolecules especially enzymes and in this study, Bovine serum albumin and laccase. Effects of silica particle and cross-linking agents on their flow rates, surface properties, and chemical and biological properties were explored. Pore size of as-synthesized membranes was 0.1192, 0.1268, and 0.1623 µm, respectively, for CM15, CM20, and CM25. The effect of various parameters such as temperature and pH on the relative activity of both free and immobilized enzymes was studied in details. The relative enzyme activity upon immobilization was greatly enhanced several folds of its original activity. The stability of enzymes over a range of temperature and pH was significantly improved by immobilization. The optimum temperature and pH were determined to be 50 °C and pH 3, respectively, for both the free and the immobilized enzymes. The immobilized enzyme possessed good operational stability and reusability properties that support its potentiality for practical applications. Among three membranes, CM25 is confirmed to be efficient candidate due to its improved characteristics.

Development of silica gel-supported modified macroporous chitosan membranes for enzyme immobilization and their characterization analyses.

The present work was aimed at developing stability enhanced silica gel-supported macroporous chitosan membrane for immobilization of enzymes. The membrane was surface modified using various cross-linking agents for covalent immobilization of enzyme Bovine serum albumin. The results of FT-IR, UV-vis, and SEM analyses revealed the effect of cross-linking agents and confirmed the formation of modified membranes. The presence of silica gel as a support could provide a large surface area, and therefore, the enzyme could be immobilized only on the surface, and thus minimized the diffusion limitation problem. The resultant enzyme immobilized membranes were also characterized based on their activity retention, immobilization efficiency, and stability aspects. The immobilization process increased the activity of immobilized enzyme even higher than that of total (actual) activity of native enzyme. Thus, the obtained macroporous chitosan membranes in this study could act as a versatile host for various guest molecules.

Synthesis of ZnO/Zn nano photocatalyst using modified polysaccharides for photodegradation of dyes.

A complete set of experiments in two aspects of studies combining the various factors affecting both the preparation and photocatalytic activity of ZnO/Zn nanocomposite obtained using corn starch and cellulose (native and modified) as chelating agents for the photodegradation of methylene blue, and congo red was carried out and discussed. The resulting ZnO/Zn nanoparticles obtained using modified polysaccharides exhibited super catalytic capability. The ZnO/Zn nanoparticles possessed favored surface area (11.8443-15.7100m(2)/g) and pore size (12.3473-13.7453nm). The photocatalytic degradation of nano ZnO/Zn was directly proportional to the surface area of nano ZnO/Zn. Regardless of the dye pollutants, nano ZnO/Zn obtained using modified corn starch showed enhanced catalytic activity than that of cellulose and methylene blue had comparatively faster degradation rate. Our findings shed light on the optimization of both preparation conditions of photocatalysts and their photocatalytic experimental conditions.

Investigation of preparation conditions and photocatalytic efficiency of nano ZnO using different polysaccharides.

The development of a complete set of extensive studies combining both the preparation factors of catalysts and photocatalytic experimental factors for the photodegradation of methylene blue, crystal violet, and Congo red using effective nano zinc oxide (ZnO) obtained from polysaccharides (chitosans, corn starch, and sodium alginate) as chelating agents was the main objective of this study. The influence of nature of polysaccharides, ratio of reactants, calcination temperatures during preparation process, and effects of photocatalytic experimental conditions on photodegradation was investigated. Corn starch and sodium alginate were found to be effective chelating agents and optimum preparation parameters were set as 3:3 % ratio of reactants and 450 °C calcination temperature to prepare nano ZnO with good photocatalytic activity. The order of organic dyes based on their photodegradation rates was arranged as crystal violet > methylene blue > Congo red. Our findings shed light on the optimization of both preparation conditions of photocatalysts and photocatalytic experimental conditions.

Preparation and Morphology Studies of Nano Zinc Oxide Obtained Using Native and Modified Chitosans.

Nano zinc oxide (ZnO) with moderate surface area and high pore volume were prepared using a facile preparation method. Chitosan was utilized as both chelating and structure directing agent. The application of chitosans in this study suggested that even biowastes can be served in a productive manner economically. The surface modification of chitosan was carried out in order to increase the interaction between chitosan and zinc ions. The effect of sodium chloroacetate and isopropyl alcohol on the surface modification process was also explored. FT-IR (Fourier transform-infrared spectrometer) and TGA (Thermogravimetric analyses) analyses revealed that modified chitosans are more stable than those of unmodified chitosan. Among surface modified chitosans, CMC1 (1.5 M sodium chloroacetate and 75% isopropyl alcohol) showed enhanced surface properties. Freundlich adsorption isotherms as preliminary studies confirmed that modified chitosan showed enhanced interaction with zinc ions. The interaction of zinc salt with chitosans produced a zinc-chitosan polymer. This finally cleaved upon calcination to produce nano ZnO. The effects of different calcination temperatures indicated that 450 °C is the optimum calcination temperature to produce the nano ZnO with favored surface area (15.45 m²/g) and pore size (221.40 nm). SEM (Scanning electron microscope) and TEM (Transmission electron microscope) of ZnO indicated that uniform particle and shape distributions were obtained at low calcination temperature (450 °C).

Effects of humic acid and suspended soils on adsorption and photo-degradation of microcystin-LR onto samples from Taiwan reservoirs and rivers.

This article covers the adsorption capacity of microcystin-LR (MC-LR) onto natural organic matter (NOM) or suspended solids of water samples from reservoirs (Emerald and Jade reservoirs) and rivers (Dongshan, Erhjen and Wukai rivers) in Taiwan to determine the fate, transport behavior and photo-degradation of microcystins in natural water systems. Langmuir adsorption and photo-degradation studies were carried out and the capability of samples for MC-LR adsorption was confirmed. Among these, samples collected from reservoir showed enhanced MC-LR adsorption than that of river samples and the greater adsorption behavior was always favored by larger content of organic matter and suspended particles in the system. It is obvious from the experimental results that the adsorption of MC-LR was influenced by suspended particles (turbidity), humic acid (HA), organic matter content and other pollutants. The effective photo-degradation of MC-LR was achieved using higher energy, lower wavelength (254 nm) UV light within 60 min. The presence of humic acid and turbidity affected the photo-degradation process. These data provide important information that may be applied to management strategies for improvement of water quality in reservoirs and rivers and other water bodies in Taiwan.

Effects of PAH biodegradation in the presence of non-ionic surfactants on a bacterial community and its exoenzymatic activity.

The influence of two non-ionic surfactants (TX-100 and Brij 35) on a bacterial community and its exoenzymatic activity during polycyclic aromatic hydrocarbon (naphthalene, phenanthrene and pyrene) biodegradation was evaluated in this study. The result indicated the addition of the non-ionic surfactants altered the profiles of the microbial populations and produced exoenzymes. Fluorescence in situ hybridization found that, as PAH biodegradation progressed in the presence of non-ionic surfactant, the proportion of Bacteria presents increased significantly from the range 54.79%-57.00% to 64.17%-73.4% and there was parallel decrease in Archaea. The trends in five phyla/subclass of Bacteria, namely alpha -, beta -, or gamma -Proteobacteria, HGC bacteria and LGC bacteria, were influenced significantly by the addition of Brij 35 as either monomers or micelles. A change was ascribed to different cohesive energy density (CED) value between the PAH and surfactant. The percentage of genera Pseudomonas 4.76%-12.67%, which included two signals, namely most true Pseudomonas spp. and Pseudomonas aeruginosa, were dominant during biodegradation. For exoenzymaztic activities, trends were identified by principle component analysis of the API ZYM enzymatic activity dataset. The additions of non-ionic surfactant were identified strong activities of three esterase (esterase, esterase lipase and lipase), alpha -glucosidase, beta -glucosidase, leucine arylamidase and acid phosphatase during PAH biodegradation. These enzymes are selected as possible organic pollutant indicators when the in situ bioremediation was monitored in the presence of non-ionic surfactant additives.