ArticleFrontiers in cellular and infection microbiology
Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach.
Article in Frontiers in cellular and infection microbiology. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed, 127 citations in OpenAlex.
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- Designing a Novel Immunotoxin against Prostate Cancer based on PE40 Toxin: AnAvicenna journal of medical biotechnology · 2026Article
- Active subspace learning for coarse-grained molecular dynamics.bioRxiv : the preprint server for biology · 2025Article
- Pharmacophore-based identification and in Silico characterization of microbial metabolites as potential modulators of Wnt signaling pathway in colorectal cancer therapy.Molecular diversity · 2025Article
- In silico evaluation of the anti Helicobacter pylori activity of selected bioactive compounds from Aloe vera.Scientific reports · 2025Article
- Evaluation ofFood science & nutrition · 2025Article
- Exploring the Anticancer Potential of Proton Pump Inhibitors by Targeting GRP78 and V-ATPase: Molecular Docking, Molecular Dynamics, PCA, and MM-GBSA Calculations.International journal of molecular sciences · 2025Article
- Synthesis,RSC medicinal chemistry · 2025Article
- Exploring marine-derived bioactive compounds for dual inhibition of Pseudomonas aeruginosa LpxA and LpxD: integrated bioinformatics and cheminformatics approaches.Molecular diversity · 2025Article
- Integrative approach to decipher pharmacological mechanism of Cinnamomum zeylanicum essential oil in prostate cancer.Medical oncology (Northwood, London, England) · 2025Article
- Computational approaches: atom-based 3D-QSAR, molecular docking, ADME-Tox, MD simulation and DFT to find novel multi-targeted anti-tubercular agents.BMC chemistry · 2025Article
- Network Pharmacology and Molecular Docking Approach to Identify and Investigate the Mechanisms of Active Components of Areca Catechu in Relation to Gut Disorders.Acta informatica medica : AIM : journal of the Society for Medical Informatics of Bosnia & Herzegovina : casopis Drustva za medicinsku informatiku BiH · 2025Article
- Molecular docking analysis of zidovudine triphosphate with conserved residues from NS3 protein.Bioinformation · 2025Article
- In Silico Screening of Secondary Metabolites from Scorodocarpus Borneensis as Hepatitis B Virus Inhibitors.Acta informatica medica : AIM : journal of the Society for Medical Informatics of Bosnia & Herzegovina : casopis Drustva za medicinsku informatiku BiH · 2025Article
- Repurposing terfenadine and domperidone for inhibition of apoptotic gene association in colorectal cancer: A system pharmacology approach integrated with molecular docking, MD simulations, and post-MD simulation analysis.Bioinformatics and biology insights · 2025Article
- Investigation ofIn silico pharmacology · 2025Article
Corrections and comments
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The present study explores the SARS-CoV-2 drugable target inhibition efficacy of phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics (MD) simulation, and MM-PBSA analysis. A total of 130 phytochemicals were screened against SARS-CoV-2 Spike (S)-protein, RNA-dependent RNA polymerase (RdRp), and Main protease (M
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.