ArticleJournal of biomolecular structure & dynamics2021
Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target.
Article in Journal of biomolecular structure & dynamics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 39 papers.
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Who cites it
39 citing papers in PubMed, 90 citations in OpenAlex.
- Development and Validation of Isocratic RP-UHPLC Method for Assay of Fenofibrate Tablet.Biomedical chromatography : BMC · 2026Article
- A deep learning and molecular modeling approach to repurposing Cangrelor as a potential inhibitor of Nipah virus.Scientific reports · 2025Article
- QSAR, Antimicrobial, and Antiproliferative Study of (ACS omega · 2025Article
- Computational screening combined with well-tempered metadynamics simulations identifies potential TMPRSS2 inhibitors.Scientific reports · 2024Article
- Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED.Advanced biology · 2024Article
- Developing a SARS-CoV-2 main protease binding prediction random forest model for drug repurposing for COVID-19 treatment.Experimental biology and medicine (Maywood, N.J.) · 2023Article
- Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED.bioRxiv : the preprint server for biology · 2023Article
- Combining virtual screening with cis-/trans-cleavage enzymatic assays effectively reveals broad-spectrum inhibitors that target the main proteases of SARS-CoV-2 and MERS-CoV.Antiviral research · 2023Article
- Lipoxygenase inhibitory synthetic derivatives of methyl gallate regulate gene expressions of COX-2 and cytokines to reduce animal model arthritis.Scientific reports · 2023Article
- Rational approaches to discover SARS-CoV-2/ACE2 interaction inhibitors: Pharmacophore-based virtual screening, molecular docking, molecular dynamics and binding free energy studies.Journal of molecular liquids · 2023Article
- A review onExploration of targeted anti-tumor therapy · 2023Review
- A review on computer-aided chemogenomics and drug repositioning for rational COVID-19 drug discovery.Chemical biology & drug design · 2022Review
- Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein.Journal of biomolecular structure & dynamics · 2022Article
- Developing New Treatments for COVID-19 through Dual-Action Antiviral/Anti-Inflammatory Small Molecules and Physiologically Based Pharmacokinetic Modeling.International journal of molecular sciences · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Drug repurposing against SARS-CoV-2 using computational approaches.Drug discovery today · 2022Review
- Haste makes waste: A critical review of docking-based virtual screening in drug repurposing for SARS-CoV-2 main protease (M-pro) inhibition.Medicinal research reviews · 2022Review
- Compound screen identifies the small molecule Q34 as an inhibitor of SARS-CoV-2 infection.iScience · 2022Article
- Computational Repurposing of Drugs and Natural Products Against SARS-CoV-2 Main Protease (MFrontiers in molecular biosciences · 2022Article
- Pharmacogenetics and Precision Medicine Approaches for the Improvement of COVID-19 Therapies.Frontiers in pharmacology · 2022Review
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Since its first report in December 2019 from China, the COVID-19 pandemic caused by the beta-coronavirus SARS-CoV-2 has spread at an alarming pace infecting about 5.59 million, and claiming the lives of more than 0.35 million individuals across the globe. The lack of a clinically approved vaccine or drug remains the biggest bottleneck in combating the pandemic. Drug repurposing can expedite the process of drug development by identifying known drugs which are effective against SARS-CoV-2. The SARS-CoV-2 main protease is a promising drug target due to its indispensable role in viral multiplication inside the host. In the present study an E-pharmacophore hypothesis was generated using a crystal structure of the viral protease in complex with an imidazole carbaximide inhibitor. Drugs available in the superDRUG2 database were used to identify candidate drugs for repurposing. The hits obtained from the pharmacophore based screening were further screened using a structure based approach involving molecular docking at different precisions. The binding energies of the most promising compounds were estimated using MM-GBSA. The stability of the interactions between the selected drugs and the target were further explored using molecular dynamics simulation at 100 ns. The results showed that the drugs Binifibrate and Bamifylline bind strongly to the enzyme active site and hence they can be repurposed against SARS-CoV-2. However, U.S Food and Drug Administration have withdrawn Binifibrate from the market as it was having some adverse health effects on patients.Communicated by Ramaswamy H. Sarma.
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