ArticleJournal of biomolecular structure & dynamics2022
Combined use of the hepatitis C drugs and amentoflavone could interfere with binding of the spike glycoprotein of SARS-CoV-2 to ACE2: the results of a molecular simulation study.
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed, 16 citations in OpenAlex.
- Integrating Functional Response and Target Binding for Mechanism-Centered Drug Screening by High-Mass MALDI-MS.ACS central science · 2026Article
- SARS-CoV-2 drug resistance and therapeutic approaches.Heliyon · 2025Review
- The Therapeutic Potential of Natural Dietary Flavonoids against SARS-CoV-2 Infection.Nutrients · 2023Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- The Repurposed ACE2 Inhibitors: SARS-CoV-2 Entry Blockers of Covid-19.Topics in current chemistry (Cham) · 2021Review
- Article
- Potential of amentoflavone with antiviral properties in COVID-19 treatment.Asian biomedicine : research, reviews and news · 2021Review
- Cheminformatics-Based Identification of Potential Novel Anti-SARS-CoV-2 Natural Compounds of African Origin.Molecules (Basel, Switzerland) · 2021Article
- Insights Into Amentoflavone: A Natural Multifunctional Biflavonoid.Frontiers in pharmacology · 2021Review
- Screening of world approved drugs against highly dynamical spike glycoprotein of SARS-CoV-2 using CaverDock and machine learning.Computational and structural biotechnology journal · 2021Article
- Repurposing FDA-approved drugs to fight COVID-19 usingInformatics in medicine unlocked · 2021Article
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2 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
The worldwide rapid spread of the COVID-19 disease necessitates the search for fast and effective treatments. The repurposing of existing drugs seems to be the best solution in this situation. In this study, the molecular docking method was used to test 248 drugs against the receptor-binding domain (RBD) of spike glycoprotein of SARS-CoV-2, which is responsible for viral entry into the host cell. Among the top-ranked ligands are drugs that are used for hepatitis C virus (HCV) treatments (paritaprevir, ledipasvir, simeprevir) and a natural biflavonoid amentoflavone. The binding sites of the HCV drugs and amentoflavone are different. Therefore, the ternary complexes of the HCV drug, amentoflavone, and RBD can be created. For the 5 top-ranked ligands, the validating molecular dynamics simulations of binary and ternary complexes with RBD were performed. According to the MMPBSA-binding free energies, the HCV drugs ledipasvir and paritaprevir (in a neutral form) are the most efficient binders of the RBD when used in combination with amentoflavone.Communicated by Ramaswamy H. Sarma.
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