Insights into the Arsenic Binding Mechanism Deploying Application of Computational Biology-Based Toolsets.

An assortment of environmental matrices includes arsenic (As) in its different oxidation states, which is often linked to concerns that pose a threat to public health worldwide. The current difficulty lies in addressing toxicological concerns and achieving sustained detoxification of As. Multiple conventional degradation methods are accessible; however, they are indeed labor-intensive, expensive, and reliant on prolonged laboratory evaluations.

Virtual screening and invitro evaluation of cyclooxygenase inhibitors from using the machine learning tool.

has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis and found the various metabolites. The compounds are screened virtually using a machine learning model, followed by molecular docking and simulation study to identify top-hit compounds as cyclooxygenase (COX) inhibitors.

Molecular Characterization and Identification of Potential Inhibitors for 'E' Protein of Dengue Virus.

Dengue is an arthropod-borne acute febrile illness caused by Dengue Virus (DENV), a member of . Severity of the infection ranges from mild self-limiting illness to severe life-threatening hemorrhagic fever (DHF) and dengue shock syndrome (DSS). To date, there is no specific antiviral therapy established to treat the infection.

exploration of lignin peroxidase for unraveling the degradation mechanism employing lignin model compounds.

Lignin peroxidase is a heme-containing biocatalyst, well-known for its diverse applications in the fields from environmental chemistry to biotechnology. LiP-mediated oxidative catalysis is HO-dependent, and can oxidize phenolic, and non-phenolic substrates by oxidative cleavage of the C-C and C-O bonds of lignin. In contrast to fungi-derived LiP, the binding affinity of bacterial-derived LiP to lignin at the molecular level is poorly known to date.

In silico trials to design potent inhibitors against matrilysin (MMP-7).

The study deals with structure-based rational drug design against the chief zinc-rely endopeptidase called matrilysin (MMP-7) that is involved in inflammatory and metastasis process of several carcinomas. Hyperactivated matrilysin of human was targeted, because of its hydrolytic actions on extracellular matrix (ECM) protein components constitutes fibrillar collagens, gelatins, fibronectins and it also activates zymogen forms of vital matrix metalloproteinases (gelatinase A-MMP-2 and B-MMP-9) responsible for ECM destruction in many cancers. In the present work, e-pharmacophores were generated for the respective five co-crystal structures of human matrilysin by mapping ligand's pharmacophoric features.

Synthesis, Molecular Docking Studies and Biological Evaluation of N-Acylarylhydrazones as Anti-Inflammatory Agents.

In the present work a series of N'-arylidene-2-(benzamido)-3-(naphthalen-2-yl)acrylohydrazides were synthesized by refluxing the intermediate 2-(benzamido)-3-(naphthalen-2-yl)acrylohydrazide with various substituted benzaldehyde in the presence of glacial acetic acid. The intermediate 2-(benzamido)-3-(naphthalen-2-yl)acrylohydrazide 2 was prepared by stirring 4-((naphthalen-2-yl)methylene)-2-phenyloxazol-5(4H)-one with hydrazine hydrate in the presence of absolute ethanol. The chemical structures of the compounds were established by IR, H NMR and mass spectral data.

Novel and potent inhibitors for dihydropteroate synthase of .

An endless drug-resistant strains of and multitudinous drug reactions are obstacles in the treatment of infections, thereby ambitious novel proof-of-concept for inhibitor design was practiced in advancement of medication. Dihydropteroate synthase (DHPS) is an alluring target that plays a great role in folate synthesis pathway essential for amino acids biosynthesis was selected for designing novel drugs to prevent infections caused by pathogenic . In the present study, a reliable tertiary structure of DHPS in complex with inhibitor 6MB was constructed by Modeler 9v19.

Hierarchical-Clustering, Scaffold-Mining Exercises and Dynamics Simulations for Effectual Inhibitors Against Lipid-A Biosynthesis of .

Introduction: Treatment failures of standard regimens and new strains egression are due to the augmented drug resistance conundrum. These confounding factors now became the drug designers spotlight to implement therapeutics against strains and to safeguard infected victims with devoid of adverse drug reactions. Thereby, to navigate the chemical space for medicine, paramount vital drug target opting considerations should be imperative.

Integration of core hopping, quantum-mechanics, molecular mechanics coupled binding-energy estimations and dynamic simulations for fragment-based novel therapeutic scaffolds against Helicobacter pylori strains.

The cascade of complications by Helicobacter pylori including extra-gastric and peptic ulcers to gastric cancer imposes a salient cause of cancer death globally. Adverse drug reactions and burgeoned genetically diverse resistant strains create a big barrier in the treatment, thereby demanding novel proof-of-concept ligands and breakthrough medicines. Hence, as a follow-up of the previous proteomics study against 53 H.

In silico probing exercises, bioactive-conformational and dynamic simulations strategies for designing and promoting selective therapeutics against Helicobacter pylori strains.

A myriad of drug-resistant strains of Helicobacter pylori and adverse drug-reactions create a big-barrier in the treatment, thereby demanding novel proof-of-concept inhibitors and breakthrough medicines. Hence, an affinity-centric protocol was devised to implement scaffold-design for 3-dehydroquinate dehydratase-II (AroQ) as a follow-up of our study against beaucoup strains. Herein, the study focuses on preferred the attractive-target methodically due to its salient features include conserving, essential and specific for H.

Epitope-driven common subunit vaccine design against strains.

The developing potent vaccine is a pre-emptive strategy to tackle drug abuses and maladies of multidrug-resistant strains. Ongoing vaccine studies are being conducted, however, development is in its infancy as ineffective vaccine targets might be. So, the linear perspective may indicate the need for potent subunit vaccine variants.

Prediction, Characterization, Molecular Docking, and Dynamic Studies on Fungal SDRs as Novel Targets for Searching Potential Fungicides Against Fusarium Wilt in Tomato.

Vascular wilt of tomato caused by f.sp. (FOL) is one of the most devastating diseases, that delimits the tomato production worldwide.

An in silico study: Novel targets for potential drug and vaccine design against drug resistant H. pylori.

Gastric cancer risk and adverse ramifications by augmented multi-drug resistance (MDR) of Helicobacter pylori are alarming serious health concern. Combating through available drugs is a difficult task due to lack of appropriate common targets against genetically diverse strains. To improve efficacy, the effective targets should be identified and critically assessed.

Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations.

c-Jun-NH2 terminal kinases (JNKs) come under a class of serine/threonine protein kinases and are encoded by three genes, namely JNK1, JNK2 and JNK3. Human JNK1 is a cytosolic kinase belonging to mitogen-activated protein kinase (MAPK) family, which plays a major role in intracrinal signal transduction cascade mechanism. Overexpressed human JNK1, a key kinase interacts with other kinases involved in the etiology of many cancers, such as skin cancer, liver cancer, breast cancer, brain tumors, leukemia, multiple myeloma and lymphoma.