ArticleJournal of molecular graphics & modelling2021
Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations.
Article in Journal of molecular graphics & modelling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed, 58 citations in OpenAlex.
- Data on the docking of millet-derived secondary metabolites as multi-target ligands for diabetes.Data in brief · 2025Article
- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
- Natural products from Streptomyces spp. as potential inhibitors of the major factors (holoRdRp and nsp13) for SARS-CoV-2 replication: an in silico approach.Archives of microbiology · 2024Article
- Exploring the therapeutic mechanisms of millet in obesity through molecular docking, pharmacokinetics, and dynamic simulation.Frontiers in nutrition · 2024Article
- Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern.Molecular diversity · 2023Article
- Potential application of bisoprolol derivative compounds as antihypertensive drugs: synthesis andRoyal Society open science · 2023Article
- Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis ofMolecules (Basel, Switzerland) · 2023Article
- AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus.Journal of infection and public health · 2023Article
- Multitarget Potential of Phytochemicals from Traditional Medicinal Tree,Molecules (Basel, Switzerland) · 2023Article
- Mechanism exploration and prognosis study of Astragali Radix-Spreading hedyotis herb for the treatment of lung adenocarcinoma based on bioinformatics approaches and molecular dynamics simulation.Frontiers in chemistry · 2023Article
- Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil ofMolecules (Basel, Switzerland) · 2022Article
- Review of Electrostatic Force Calculation Methods and Their Acceleration in Molecular Dynamics Packages Using Graphics Processors.ACS omega · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Point-specific interactions of isovitexin with the neighboring amino acid residues of the hACE2 receptor as a targeted therapeutic agent in suppressing the SARS-CoV-2 influx mechanism.Journal of advanced veterinary and animal research · 2022Article
- L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD simulations.Journal of molecular structure · 2022Article
- Virtual screening and in vitro validation of natural compound inhibitors against SARS-CoV-2 spike protein.Bioorganic chemistry · 2022Article
- SARS-CoV-2 variants impact RBD conformational dynamics and ACE2 accessibility.Frontiers in medical technology · 2022Article
- Review
- Article
- Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT.Frontiers in chemistry · 2022Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
SARS-CoV-2, the viral particle, is responsible for triggering the 2019 Coronavirus disease outbreak (COVID-19). To tackle this situation, a number of strategies are being devised to either create an antidote, a vaccine, or agents capable of preventing its infection. To enable research on these strategies, numerous target proteins are identified where Spike (S) protein is presumed to be of immense potential. S-protein interacts with human angiotensin-converting-enzyme-2 (ACE2) for cell entry. The key region of S-protein that interacts with ACE2 is a portion of it designated as a receptor-binding domain (RBD), following whereby the viral membrane fuses with the alveolar membrane to enter the human cell. The proposition is to recognize molecules from the bundle of phytochemicals of medicinal plants known to possess antiviral potentials as a lead that could interact and mask RBD, rendering them unavailable to form ACE2 interactions. Such a molecule is called the 'S-protein blocker'. A total of 110 phytochemicals from Withania somnifera, Asparagus racemosus, Zinziber officinalis, Allium sativum, Curcuma longa and Adhatoda vasica were used in the study, of which Racemoside A, Ashwagandhanolide, Withanoside VI, Withanoside IV and Racemoside C were identified as top five hits using molecular docking. Further, essential Pharmacophore features and their ADMET profiles of these compounds were studied following to which the best three hits were analyzed for their interaction with RBD using Molecular Dynamics (MD) simulation. Binding free energy calculations were performed using MM/GBSA, proving these phytochemicals can serve as S-protein blocker.
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