Chalcones reloaded: an integration of network pharmacology and molecular docking for type 2 diabetes therapy

S Sabarathinam, N Ganamurali - Journal of Biomolecular Structure …, 2024 - Taylor & Francis
Chalcones have various biological effects, from immune boosting to anti-cancer and anti-
diabetic. Structurally modified chalcones (SMC) are clinically relevant for diabetes and …

HeroMDAnalysis: an automagical tool for GROMACS-based molecular dynamics simulation analysis

R Rawat, K Kant, A Kumar, K Bhati… - Future Medicinal …, 2021 - Taylor & Francis
Background & objective: Molecular dynamics simulations (MDS) using GROMACS are
among the commonly used computational experiments in the area of molecular biology and …

QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents

A Moulishankar, T Sundarrajan - Beni-Suef University Journal of Basic and …, 2023 - Springer
Background Tuberculosis is an air-borne contagious disease caused by slow-growing
Mycobacterium tuberculosis (Mtb). According to Global Tuberculosis Report 2022, 1.6 …

[HTML][HTML] Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents

A Moulishankar, T Sundarrajan - Chemical Physics Impact, 2024 - Elsevier
The objective of this study was to develop and verify a QSAR model for predicting the
antitubercular effects of trisubstituted benzimidazole derivatives. For this study, 50 …

Inhibition of bleomycin‐induced pulmonary fibrosis in SD rats by sea cucumber peptides

J Wu, Y Chen, J Zhang, J Cheng… - Journal of the …, 2024 - Wiley Online Library
BACKGROUND Pulmonary fibrosis (PF) is the terminal manifestation of a type of pulmonary
disease, which seriously affects the respiratory function of the body, and with no effective …

Revisiting methotrexate and phototrexate Zinc15 library-based derivatives using deep learning in-silico drug design approach

F Siddique, A Anwaar, M Bashir, S Nadeem… - Frontiers in …, 2024 - frontiersin.org
Introduction: Cancer is the second most prevalent cause of mortality in the world, despite the
availability of several medications for cancer treatment. Therefore, the cancer research …

Unravelling the Design and Mechanism: Potential of Substituted Quinolines as PASTA subunit 4 Inhibitors for Antimicrobial Activity

K Sharma, A Sharma, M Sanduja, A Kumar - ChemistrySelect, 2024 - Wiley Online Library
The increasing incidences of antibiotic‐resistance in Microorganisms have become a critical
global health challenge. Traditional treatments, often relying on multiple antibiotics, are …

Pharmacoengineered lipid core–shell nanoarchitectonics to influence human alveolar macrophages uptake for drug targeting against tuberculosis

M Thalla, G Vijayakumar, S Selvaraju… - Journal of Inorganic and …, 2022 - Springer
Macrophage uptake and modulation based on nanoparticle characteristics are key areas for
improving the internalisation process and successfully delivering the drug to intracellular …

[PDF][PDF] Investigating the Anti-Arthritic Potential of Gallic Acid from Tecoma stans Leaves via Phytosome Based Formulation and Examining Physical, Hematological …

R Makkar, A Sehgal, S Singh, N Sharma… - JOURNAL OF …, 2024 - researchgate.net
Investigating the Anti-Arthritic Potential of Gallic Acid from Tecoma stans Leaves via Phytosome
Based Formulation and Examinin Page 1 Article J. Biol. Regul. Homeost. Agents. 2024; 38(4) …

Benzimidazol‐1‐yl‐1‐phenylpropanone Analogs as Potent Antimicrobial Agents: Rational Design and Synthesis

R Babbar, S Makkar, D Saini, R Rawat… - Chemistry & …, 2023 - Wiley Online Library
Designed, synthesized a sequence of novel benzimidazol‐1‐yl‐1‐phenylpropanone hybrids
and assessed for in vitro antimicrobial potential counter to several bacterial strains …