ArticleJournal of molecular graphics & modelling2020
Molecular modelling investigation for drugs and nutraceuticals against protease of SARS-CoV-2.
Article in Journal of molecular graphics & modelling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers, 1 of them a synthesis that pooled it.
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Who cites it
19 citing papers in PubMed, 1 synthesis or guideline pooled it, 34 citations in OpenAlex.
- An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review.Journal of infection and public health · 2022Pooled it
- Experimental and Mechanistic Validation of PARP1pred for Identifying Potent Leads.Computational and structural biotechnology journal · 2026Article
- AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak.Microbiology spectrum · 2023Article
- In-silico docking studies of selected phytochemicals against papain like protease of SARS-Cov-2.Vegetos (Bareilly, India) · 2023Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- The Variable Nature of Vitamin C-Does It Help When Dealing with Coronavirus?Antioxidants (Basel, Switzerland) · 2022Review
- Mutational scanning of spike RBD protein for enhanced ACE2 affinity emerging Southeast Asia in the late transmission phase.Scientific reports · 2022Article
- In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2.Molecular diversity · 2022Article
- Molecular dynamics study on the strengthening behavior of Delta and Omicron SARS-CoV-2 spike RBD improved receptor-binding affinity.PloS one · 2022Article
- Inhibitory efficacy of 2, 4-diacetylphloroglucinol against SARS-COV-2 proteins: in silico study.Biologia · 2022Article
- Pharmacogenetics and Precision Medicine Approaches for the Improvement of COVID-19 Therapies.Frontiers in pharmacology · 2022Review
- Nutraceuticals and Herbs in Reducing the Risk and Improving the Treatment of COVID-19 by Targeting SARS-CoV-2.Biomedicines · 2021Review
- Biomolecular interactions with nanoparticles: applications for coronavirus disease 2019.Current opinion in colloid & interface science · 2021Review
- Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19.Antioxidants (Basel, Switzerland) · 2021Review
- Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (MJournal of King Saud University. Science · 2021Article
- Cordifolioside: potent inhibitor against M3 Biotech · 2021Article
- Structural Determination, Biological Function, and Molecular Modelling Studies of Sulfoaildenafil Adulterated in Herbal Dietary Supplement.Molecules (Basel, Switzerland) · 2021Article
- Inhibition Potencies of Phytochemicals Derived from Sesame Against SARS-CoV-2 Main Protease: A Molecular Docking and Simulation Study.Frontiers in chemistry · 2021Article
- Anti-SARS-CoV-2 Natural Products as Potentially Therapeutic Agents.Frontiers in pharmacology · 2021Review
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The widespread problem of a 2019-novel coronavirus (SARS-CoV-2) strain outbreak in Wuhan, China has prompted a search for new drugs to protect against and treat this disease. It is necessary to immediately investigate this due to the mutation of the viral genome and there being no current protective vaccines or therapeutic drugs. Molecular modelling and molecular docking based on in silico screening strategies were employed to determine the potential activities of seven HIV protease (HIV-PR) inhibitors, two flu drugs, and eight natural compounds. The computational approach was carried out to discover the structural modes with a high binding affinity for these drugs on the homology structure of the Wuhan coronavirus protease (SARS-CoV-2 PR). From the theoretical calculations, all the drugs and natural compounds demonstrated various favorable binding affinities. An interesting finding was that the natural compounds tested had a higher potential binding activity with the pocket sites of SARS-CoV-2 PR compared to the groups of HIV-PR inhibitors. The binding modes of each complex illustrated between the drugs and compounds interacted with the functional group of amino acids in the binding pocket via hydrophilic, hydrophobic, and hydrogen bond interactions using the molecular dynamics simulation technique. This result supports the idea that existing protease inhibitors and natural compounds could be used to treat the new coronavirus. This report sought to provide fundamental knowledge as preliminary experimental data to propose an existing nutraceutical material against viral infection. Collectively, it is suggested that molecular modelling and molecular docking are suitable tools to search and screen for new drugs and natural compounds that can be used as future treatments for viral diseases.
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