Hydrogen-Bond-Assisted Adsorption of Nitric Oxide on Various Metal-Loaded ZSM-5 Zeolites.

Understanding the characteristics of nitric oxide (NO) adsorption on metal-loaded zeolites is a prerequisite for developing efficient catalysts for NO abatement reactions. In this study, we probed the effect of the hydrogen bond that exists between adsorbed NO and Brønsted acid sites (BAS) in various metal-loaded ZSM-5 zeolites (M-ZSM-5, wherein M = Fe, Co, Ni, Cu, Zn, Pd, Ag, and Au) by using density functional theory calculations. The presence of a hydrogen bond has altered the NO adsorption energies significantly; appreciable stabilization via hydrogen bonding is noted for NO complexes of Zn, Fe, and Co, and reasonable stabilization is obtained for Ni and Cu complexes, whereas an anomalous effect of a hydrogen bond is identified in Ag, Pd, and Au species.

Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies.

The high expression of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1) mRNA has been found in breast cancer tissues and endometriosis. The current research focuses on preparing a range of organic molecules as 17β-HSD1 inhibitors. Among them, the derivatives of hydroxyphenyl naphthol steroidomimetics are reported as one of the potential groups of inhibitors for treating estrogen-dependent disorders.

Mutation in MCL1 predicted loop to helix structural transition stabilizes MCL1-Bax binding interaction favoring cancer cell survival.

Myeloid cell leukemia-1 (MCL1), an anti-apoptotic BCL-2 family protein plays a major role in the control of apoptosis as the regulator of mitochondrial permeability which is deregulated in various solid and hematological malignancies. Interaction of the executioner proteins Bak/Bax with anti-apoptotic MCL1 and its cellular composition determines the apoptotic or survival pathway. Mutations act at various levels in the apoptotic process and can contribute to disease.

Inhibition of Aldose Reductase by Novel Phytocompounds: A Heuristic Approach to Treating Diabetic Retinopathy.

Aldose reductase (ALR2) activation in the polyol pathway has been implicated as the primary mechanism for the progression of diabetic retinopathy. Most of the aldose reductase inhibitors (ARIs), used for the treatment of diabetic complications, were withdrawn due to ineffective treatment and adverse side effects caused by nonspecificity. Epalrestat, a carboxylic acid inhibitor, is the only ARI used for the treatment of diabetic neuropathy, though associated with minor side effects to 8% of the treated population.

A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications.

Aryloxy-benzothiadiazole (ArO-Btz) derivatives show aggregation-induced enhanced emission (AIEE) in the solid-state and are promising candidates for optoelectronic applications. However, understanding the AIEE is a challenging task and is necessary for the rational molecular design of emitters. Therefore, in the present study, electron acceptors (-F, -CN, -NO, and -COOH) on the benzothiadiazole ring have been screened for emission in solution and aggregated phases.

QPoweredCompound2DeNovoDrugPropMax - a novel programmatic tool incorporating deep learning and methods for automated in silico bio-activity discovery for any compound of interest.

Network data is composed of nodes and edges. Successful application of machine learning/deep learning algorithms on network data to make node classification and link prediction have been shown in the area of social networks through which highly customized suggestions are offered to social network users. Similarly one can attempt the use of machine learning/deep learning algorithms on biological network data to generate predictions of scientific usefulness.

Systematic reinstatement of highly sacred based on differences in morphology and DNA barcoding from (Moraceae).

is considered as native to India and is well-known for the peculiarity in nature of its cup-shaped leaves where both the vernacular name (Krishna Fig) and specific epithet were derived. The taxonomic status of is still unclear and currently treated as a subspecies or variety under . In the present study, morphological characters and molecular analysis were employed to address their species delimitation.

Production, partial purification and characterization of ligninolytic enzymes from selected basidiomycetes mushroom fungi.

In recent years, many research on the quantity of lignocellulosic waste have been developed. The production, partial purification, and characterisation of ligninolytic enzymes from various fungi are described in this work. On the 21st day of incubation in Potato Dextrose (PD) broth, developed the most laccase (14.

Phyto-complexation of galactomannan-stabilized calcium hydroxide and selenium-calcium hydroxide nanocomposite to enhance the seed-priming effect in Vigna radiata.

The evaluation of nano-priming effect with galactomannan stabilized Phyto-complexed calcium hydroxide (Ca(OH)), selenium oxyanion‑calcium hydroxide SeO-(Ca(OH)), and selenium‑calcium hydroxide Se-(Ca(OH)) nanocomposites was carried out in Vigna radiata (Green gram) seeds. The green source Cassia angustifolia seed rich in galactomannan and other phytoconstituents was detected experimentally and characterized with GC-MS, UV, FT-IR, NMR, XRD, and SEM studies. The highly active galactomannan and other biomolecules, enable their terminal oxygen and hydroxide groups to bind with calcium and selenium ions through bidentate and monodentate chelation, followed by bio-reduction.

Analysis of neuroendocrine factors in response to conditional stress in zebrafish Danio rerio (Cypriniformes: Cyprinidae).

Challenges in the aquatic environment disrupt the homeostasis mechanisms of many teleost fishes. Induction of stress affects the circulating levels of catecholamine and has an impact on development and reproduction. It is not known how osmotic and hypoxic stress could affect the catecholamine and serotonin levels in zebrafish despite its well-known action in the vertebrate brain.

Does the roof type of a house influence the presence of adult Anopheles stephensi, urban malaria vector? - evidence from a few slum settings in Chennai, India.

In an urban setting, it is a difficult task to collect adult Anopheles stephensi, unlike the immature stages, due to various reasons. A longitudinal study was undertaken from January 2016 to April 2017, with CDC light traps to collect adult Anopheles stephensi and other mosquito species in houses located in a few slums of Chennai, India. A total of 203 trap collections were made indoors from human dwellings having different roof types, as well as outdoors.

Bio-prospective potential of Pleurotus djamor and Pleurotus florida mycelial extracts towards Gram positive and Gram negative microbial pathogens causing infectious disease.

Background: The emergence of resistance to commonly used antibiotics by human infections occurred mostly due to their overuse, that prompted individuals to pursue novel and innovative treatments. The phytochemical characteristics, antibacterial activity, and cytotoxicity of MCF7 cells were evaluated in two Pleurotus spp. mycelial extracts in this work.

GC-MS analysis, antidiabetic and antioxidant activity of methanolic extract of : an and approach.

is a mushroom species that demands a systematic study of its medicinal values. This study aims to explore the mycochemical contents of extract, and evaluate their anti-diabetic and antioxidant potency. Twelve organic compounds were identified using Gas Chromatogram-Mass Spectroscopy(GC-MS) analysis of the methanolic extract.

Identification, ADMET evaluation and molecular docking analysis of Phytosterols from Banaba (a ()) seed extract against breast cancer.

 (L.) Pers., (Lythraceae), commonly called Banaba, is a native plant of Southeast Asia and is widely used in the treatment of diabetics, obesity, kidney diseases, and other inflammatory disorders.

Are Dawn Collections of Anopheles stephensi a Better Method To Estimate the Resting Vector Density? A Study from Chennai, India.

The study was an attempt to capture Anopheles stephensi from cattle sheds during dawn to understand the realistic density of the resting mosquitoes. A 2-year longitudinal study was carried out in cattle sheds in close proximity to the human dwellings to collect the resting vector mosquitoes. The man-hour density of An.

Experimental and theoretical spectroscopic (FT-IR, FT-Raman, UV-VIS) analysis, natural bonding orbitals and molecular docking studies on 2-bromo-6-methoxynaphthalene: A potential anti-cancer drug.

The vibrational, electronic and charge transfer studies on 2-bromo-6-methoxynaphthalene (2BMN) were done using DFT method with B3LYP/6-311++G(d,p) theory using GAUSSIAN 09W software. Theoretical and experimental investigations on FT-IR and FT Raman were executed on 2BMN. The calculated vibrational wavenumbers were scaled using suitable scaling factors and vibrational assignments were done to all modes of vibrations using Potential Energy Distribution (PED).

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile.

Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311++G(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) were used to evaluate, the entire electron density and organic reactive sites of 5B3N2C.

RM12 similar to substance P from tachykinin of freshwater murrel Channa striatus influence intracellular ROS in vitro fish erythrocytes and developmental toxicity and antioxidant enzymes in vivo zebrafish embryo.

In this study, substance P, an antioxidant peptide of tachykinin, was identified using bioinformatics tools from the earlier established muscle transcriptome of a freshwater murrel Channa striatus and the peptide was named RM12. The antioxidant properties of RM12 were screened using various colorimetric assays. The toxicity of RM12 was experimented using fish erythrocytes, and it is observed that the maximum concentration (320 μM) of RM12 was found to have 15 or 20% of hemolytic activity; however, it was not significant with other tested concentrations (10, 20, 40, 80, and 160 μM).

(2)-2-(3,4-Di-meth-oxy-benzyl-idene)-3,4-di-hydro-naphthalen-1(2)-one.

In the title chalcone derivative, CHO, the cyclo-hexa-none ring adopts a distorted half-chair conformation and the dihedral angle between the aromatic rings is 52.20 (15)°. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into (12) [001] chains.

Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities.

A new octahedral platinum complex [PtLCl] of Schiff base ligand containing pyrimidine and morpholine skeleton (where, L is 4,6-dichloropyrimidin-5-yl)methylene)-2-morpholinoethanamine) was isolated and characterized by elemental analysis, H-NMR, FTIR, UV-visible and ESI-MS techniques. DNA interaction of isolated compounds with calf thymus (CT-DNA) was explored by UV-vis absorption, fluorescence, cyclic voltametric and viscometric methods. The result shows that prepared compounds can interact with CT-DNA through electrostatic interactions.

SARS-CoV-2/human interactome reveals ACE2 locus crosstalk with the immune regulatory network in the host.

Severe acute respiratory syndrome, coronavirus 2 (SARS-CoV-2), remains to be a threat across the globe. SARS-CoV-2 entry into the host is mediated by binding of viral spike protein to the Human angiotensin-converting enzyme 2 (ACE2) receptor. ACE2 is an essential member of the Renin-Angiotensin system (RAS) involved in maintaining the blood pressure and vascular remodelling.

Piperazine-substituted derivatives of favipiravir for Nipah virus inhibition: What do in silico studies unravel?

Unlabelled: Favipiravir is found to show excellent in-vitro inhibition activity against Nipah virus. To explore the structure-property relationship of Favipiravir, in silico designing of a series of piperazine substituted Favipiravir derivatives are attempted and computational screening has been done to evaluate its bimolecular interactions with Nipah virus. The geometrical features of all the molecules have been addressed from Density Functional Theory calculations.

Evaluation of biopolymer-derived carbon dots as cancer diagnostic biomarkers for human monocyte cell lines (.

Fluorescent carbon dots were fabricated from () gum extract using direct microwave pyrolysis method. The are fine-tuned concerning three parameters, viz., NaOH addition (presence and absence), microwave power, and irradiation time.

Tryptophan-tagged peptide from serine threonine-protein kinase of Channa striatus improves antioxidant defence in L6 myotubes and attenuates caspase 3-dependent apoptotic response in zebrafish larvae.

This study reports the antioxidant property and molecular mechanism of a tryptophan-tagged peptide derived from a teleost fish Channa striatus of serine threonine-protein kinase (STPK). The peptide was tagged with tryptophan to enhance the antioxidant property of STPK and named as IW13. The antioxidant activity of IW13 peptide was investigated using in vitro methods such as DPPH, ABTS, superoxide anion radical scavenging and hydrogen peroxide scavenging assay.