Structural insights into modeling of hepatitis B virus reverse transcriptase and identification of its inhibitors from potential medicinal plants of Western Ghats: an o and study.

The present study was proposed to model full-length HBV-RT and investigate the intermolecular interactions of known inhibitor and libraries of phytocompounds to probe the potential natural leads by and studies. Homology modeling of RT was performed by Phyre2 and Modeller and virtual screening of ligands implemented through POAP pipeline. Molecular dynamics (MD) simulation (100 ns) and MM-GBSA calculations were performed using Schrodinger Desmond and Prime, respectively.

Network pharmacology based anti-diabetic attributes of bioactive compounds from L through computational approach.

The present research was framed to determine the key compounds present in the plant L. targeting protein molecules of Diabetes Mellitus (DM) by employing approaches. Phytochemicals previously reported to be present in this herb were collated through literature survey and public phytochemical databases, and their probable targets were anticipated using BindingDB (p ≥ 0.

Exploring the Potential of Phytocompounds for Targeting Epigenetic Mechanisms in Rheumatoid Arthritis: An In Silico Study Using Similarity Indexing.

Finding structurally similar compounds in compound databases is highly efficient and is widely used in present-day drug discovery methodology. The most-trusted and -followed similarity indexing method is Tanimoto similarity indexing. Epigenetic proteins like histone deacetylases (HDACs) inhibitors are traditionally used to target cancer, but have only been investigated very recently for their possible effectiveness against rheumatoid arthritis (RA).

In Silico Study on the Interactions, Molecular Docking, Dynamics and Simulation of Potential Compounds from (L.) Dunal Root against Cancer by Targeting KAT6A.

Cancer is characterized by the abnormal development of cells that divide in an uncontrolled manner and further take over the body and destroy the normal cells of the body. Although several therapies are practiced, the demand and need for new therapeutic agents are ever-increasing because of issues with the safety, efficacy and efficiency of old drugs. Several plant-based therapeutics are being used for treatment, either as conjugates with existing drugs or as standalone formulations.

Molecular docking and simulation studies against nucleoside diphosphate kinase (NDK) of with secondary metabolite identified by genome mining from .

is one of the leading opportunistic pathogens that causes nosocomial pneumonia and mostly in people with cystic fibrosis. In the present study, an approach was adopted to identify the novel drug target against by employing subtractive genomics and molecular docking studies. Each step in the subtractive genomics scrutinized the bacterial proteome and determined a potential drug target against .

Gene Expression and Characterization of Iturin A Lipopeptide Biosurfactant from for Enhanced Oil Recovery.

Biosurfactants are eco-friendly surface-active molecules recommended for enhanced oil recovery techniques. In the present study, a potential lipopeptide (biosurfactant) encoding the iturin A gene was synthesized from . To improvise the yield of the lipopeptide for specific applications, current research tends toward engineering and expressing recombinant peptides.

Investigation of the Fluorescence Turn-off Mechanism, Genome, Molecular Docking and Studies of 2-Acetyl-3-benzo[]chromen-3-one.

The present study harnesses fluorescence quenching between a nonfluorescent aniline and fluorophore 2-acetyl-3-benzo[]chromen-3-one [2AHBC] in binary solvent mixtures of acetonitrile and 1,4-dioxane at room temperature and explores the fluorophore as an antimicrobial material. Our findings throw light on the key performance of organic molecules in the medicinal and pharmaceutical fields, which are considered as the most leading drives in therapeutic applications. In view of that, fluorescence quenching data have been interpreted by various quenching models.

Response Surface Methodology Based Optimization, Partial Purification and Characterization of Alkaline Phosphatase Isolated from Pseudomonas asiatica Strain ZKB1 and its Application in Plant Growth Promotion.

The present study was defined to evaluate the effect of a combinational approach of applying phosphate-solubilizing bacteria and alkaline phosphatase for plant growth promotion as a novel strategy. An extracellular phosphatase producing novel Pseudomonas asiatica strain ZKB1 was isolated from ant hill soil. Alkaline phosphatase production was statistically optimized by Plackett-Burman and central composite designs with a yield of 42.

Hepatitis C Virus NS3/4A Inhibition and Host Immunomodulation by Tannins from : A Structural Perspective.

Retz. forms a key component of traditional folk medicine and is also reported to possess antihepatitis C virus (HCV) and immunomodulatory activities. However, information on the intermolecular interactions of phytochemicals from this plant with HCV and human proteins are yet to be established.

Dual inhibition of COVID-19 spike glycoprotein and main protease 3CLpro by Withanone from .

Objective: To identify the safe and effective natural inhibitors of spike glycoprotein and main protease 3CLpro using potential natural antiviral compounds which are studied under various animal models and viral cell lines.

Methods: First, compounds were retrieved from the PubChem database and predicted for their druggability using the MolSoft web server, and compounds having drug-like property were predicted for major adverse drug reactions like cardiotoxicity, hepatotoxicity, arrhythmia, myocardial infarction, and nephrotoxicity using ADVERpred. Docking of nontoxic antiviral compounds with spike glycoprotein and main protease 3CLpro was performed using AutoDock vina by PyRx 0.

Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2 Spike Protein: An Integrative Approach.

SARS-CoV-2 infection across the world has led to immense turbulence in the treatment modality, thus demanding a swift drug discovery process. Spike protein of SARS-CoV-2 binds to ACE2 receptor of human to initiate host invasion. Plethora of studies demonstrate the inhibition of Spike-ACE2 interactions to impair infection.