ArticleJournal of biomolecular structure & dynamics2021
Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study.
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 29 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
29 citing papers in PubMed, 41 citations in OpenAlex.
- Identification of bacterial key genes and therapeutic targets in hypertensive patients with type 2 diabetes through bioinformatics analysis.Scientific reports · 2026Article
- Gene Expression Profiling to Unveil Novel Biomarkers for Early Diagnosis and Therapies for Breast Cancer.Current topics in medicinal chemistry · 2026Article
- Identification of Potential Inhibitors Targeting Non-Structural Proteins NS3 and NS5 of Dengue Virus Using Docking and Deep Learning Approaches.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Discovery of Bacterial Key Genes from 16S rRNA-Seq Profiles That Are Associated with the Complications of SARS-CoV-2 Infections and Provide Therapeutic Indications.Pharmaceuticals (Basel, Switzerland) · 2024Article
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- Identification of medicinal plant-based phytochemicals as a potential inhibitor for SARS-CoV-2 main protease (MComputers in biology and medicine · 2023Article
- Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Implication of in silico studies in the search for novel inhibitors against SARS-CoV-2.Archiv der Pharmazie · 2022Review
- Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19.Journal of biomolecular structure & dynamics · 2022Article
- Phytochemical Compound Screening to Identify Novel Small Molecules against Dengue Virus: A Docking and Dynamics Study.Molecules (Basel, Switzerland) · 2022Article
- Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models.Current pharmacology reports · 2022Review
- Drug and Anti-Viral Peptide Design to Inhibit the Monkeypox Virus by Restricting A36R Protein.Bioinformatics and biology insights · 2022Article
- Novel Drug Design for Treatment of COVID-19: A Systematic Review of Preclinical Studies.The Canadian journal of infectious diseases & medical microbiology = Journal canadien des maladies infectieuses et de la microbiologie medicale · 2022Review
- Network Pharmacology- and Molecular Docking-Based Identification of Potential Phytocompounds fromEvidence-based complementary and alternative medicine : eCAM · 2022Article
- Drug repurposing for coronavirus (SARS-CoV-2) based on gene co-expression network analysis.Scientific reports · 2021Article
- Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations.International journal of molecular sciences · 2021Article
- Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study.Arabian journal of chemistry · 2021Article
- Phytochemicals fromBiology · 2021Article
- Biomolecular interactions with nanoparticles: applications for coronavirus disease 2019.Current opinion in colloid & interface science · 2021Review
Corrections and comments
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Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Recent outbreak of novel coronavirus and its rapid pandemic escalation in all over the world has drawn the attention to urgent need for effective drug development. However, due to prolonged vaccine and drug development procedure against a newly emerged devastating SARS-CoV-2 virus pathogen, repurposing of existing potential pertinent drug molecules would be preferable strategy to reduce mortality immediately and further development of new drugs to combat overall global Covid-19 crisis in all over the world. Herein, we have filtered 23 prospective drug candidates through literature review. Assessing evidences from molecular docking studies, it was clearly seen that, Epirubicin, Vapreotida, and Saquinavir exhibited better binding affinity against SARS-CoV-2 Main Protease than other drug molecules among the 23 potential inhibitors. However, 50 ns molecular dynamics simulation indicated the less mobile nature of the docked complex maintaining structural integrity. Our overall prediction findings indicate that Epirubicin, Vapreotida, and Saquinavir may inhibit COVID-19 by synergistic interactions in the active cavity and those results can pave the way in drug discovery although it has to be further validated by in-vitro and in-vivo investigations.Communicated by Ramaswamy H. Sarma.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.