ArticleJournal, genetic engineering & biotechnology2021
Anti-HIV reverse transcriptase plant polyphenolic natural products with in silico inhibitory properties on seven non-structural proteins vital in SARS-CoV-2 pathogenesis.
Article in Journal, genetic engineering & biotechnology, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed, 41 citations in OpenAlex.
- Molecular assessment of the HIV pol gene and use of computational vaccine design targeting Pakistani isolates.Scientific reports · 2025Article
- Dual-Site Inhibition of SARS-CoV-2 RNA-Dependent RNA Polymerase by Small Molecules Able to Block Viral Replication Identified through a Computer-Aided Drug Discovery Approach.ACS infectious diseases · 2025Article
- Seagrass as a potential nutraceutical to decrease pro-inflammatory markers.BMC complementary medicine and therapies · 2024Article
- Globospiramine fromCells · 2024Article
- Structure-based virtual screening methods for the identification of novel phytochemical inhibitors targeting furin protease for the management of COVID-19.Frontiers in cellular and infection microbiology · 2024Article
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- A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products.Molecules (Basel, Switzerland) · 2023Review
- Anti-COVID-19 Potential of Ellagic Acid and Polyphenols ofMolecules (Basel, Switzerland) · 2023Review
- Identifying non-nucleoside inhibitors of RNA-dependent RNA-polymerase of SARS-CoV-2 through per-residue energy decomposition-based pharmacophore modeling, molecular docking, and molecular dynamics simulation.Journal of infection and public health · 2023Article
- Urtica dioica agglutinin (UDA) as a potential candidate for inhibition of SARS-CoV-2 Omicron variants: In silico prediction and experimental validation.Phytomedicine : international journal of phytotherapy and phytopharmacology · 2023Article
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- Isolation of anticancer bioactive secondary metabolites from the sponge-derived endophytic fungiFrontiers in microbiology · 2023Article
- Deciphering antiviral efficacy of malaria box compounds against malaria exacerbating viral pathogens- Epstein Barr virus and SARS-CoV-2, anMedicine in drug discovery · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- The naturally-derived alkaloids as a potential treatment for COVID-19: A scoping review.Phytotherapy research : PTR · 2022Article
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- Myxobacterial depsipeptide chondramides interrupt SARS-CoV-2 entry by targeting its broad, cell tropic spike protein.Journal of biomolecular structure & dynamics · 2022Article
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Authors and funding
9 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundAccessing COVID-19 vaccines is a challenge despite successful clinical trials. This burdens the COVID-19 treatment gap, thereby requiring accelerated discovery of anti-SARS-CoV-2 agents. This study explored the potential of anti-HIV reverse transcriptase (RT) phytochemicals as inhibitors of SARS-CoV-2 non-structural proteins (nsps) by targeting in silico key sites in the structures of SARS-CoV-2 nsps. One hundred four anti-HIV phytochemicals were subjected to molecular docking with nsp3, 5, 10, 12, 13, 15, and 16. Top compounds in complex with the nsps were investigated further through molecular dynamics. The drug-likeness and ADME (absorption, distribution, metabolism, and excretion) properties of the top compounds were also predicted using SwissADME. Their toxicity was likewise determined using OSIRIS Property Explorer.
resultsAmong the top-scoring compounds, the polyphenolic functionalized natural products comprised of biflavones 1, 4, 11, 13, 14, 15; ellagitannin 9; and bisisoquinoline alkaloid 19 were multi-targeting and exhibited strongest binding affinities to at least two nsps (binding energy = - 7.7 to - 10.8 kcal/mol). The top ligands were stable in complex with their target nsps as determined by molecular dynamics. Several top-binding compounds were computationally druggable, showed good gastrointestinal absorptive property, and were also predicted to be non-toxic.
conclusionsTwenty anti-HIV RT phytochemicals showed multi-targeting inhibitory potential against SARS-CoV-2 non-structural proteins 3, 5, 10, 12, 13, 15, and 16. Our results highlight the importance of polyhydroxylated aromatic substructures for effective attachment in the binding/catalytic sites of nsps involved in post-translational mechanism pathways. As such with the nsps playing vital roles in viral pathogenesis, our findings provide inspiration for the design and discovery of novel anti-COVID-19 drug prototypes.
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