ArticleMolecules (Basel, Switzerland)2020
Drugs Repurposing Using QSAR, Docking and Molecular Dynamics for Possible Inhibitors of the SARS-CoV-2 M
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- A Mini Review on Metal Complexes as Potential Anti-SARS-CoV-2 Agents: Insights from Molecular Docking Studies.Mini reviews in medicinal chemistry · 2026Review
- Preventive and therapeutic effects of magnesium sulfate on nikethamide-induced seizures: Implications for COVID-19 treatment.World journal of methodology · 2025Article
- Article
- Mechanisms to medicines: navigating drug repurposing strategies in Alzheimer's disease.Frontiers in aging neuroscience · 2025Review
- New strategies to enhance the efficiency and precision of drug discovery.Frontiers in pharmacology · 2025Review
- Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery.Journal of xenobiotics · 2024Review
- QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool.Journal of cheminformatics · 2024Article
- Review
- Acylhydrazones and Their Biological Activity: A Review.Molecules (Basel, Switzerland) · 2022Review
- Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus.Biophysical chemistry · 2022Article
- Machine learning prediction of 3CLComputational biology and chemistry · 2022Article
- Article
- Computational modeling predicts potential effects of the herbal infusion "horchata" against COVID-19.Food chemistry · 2022Article
- Pulmonary Inflammatory Response in Lethal COVID-19 Reveals Potential Therapeutic Targets and Drugs in Phases III/IV Clinical Trials.Frontiers in pharmacology · 2022Article
- Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2.Structural chemistry · 2022Review
- 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
- Modeling Structure-Activity Relationship of AMPK Activation.Molecules (Basel, Switzerland) · 2021Article
- 3D-ALMOND-QSAR Models to Predict the Antidepressant Effect of Some Natural Compounds.Pharmaceutics · 2021Article
- Sterenin M as a potential inhibitor of SARS-CoV-2 main protease identified from MeFSAT database using molecular docking, molecular dynamics simulation and binding free energy calculation.Computers in biology and medicine · 2021Article
- Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Wuhan, China was the epicenter of the first zoonotic transmission of the severe acute respiratory syndrome coronavirus clade 2 (SARS-CoV-2) in December 2019 and it is the causative agent of the novel human coronavirus disease 2019 (COVID-19). Almost from the beginning of the COVID-19 outbreak several attempts were made to predict possible drugs capable of inhibiting the virus replication. In the present work a drug repurposing study is performed to identify potential SARS-CoV-2 protease inhibitors. We created a Quantitative Structure-Activity Relationship (QSAR) model based on a machine learning strategy using hundreds of inhibitor molecules of the main protease (M
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