ArticleFrontiers in molecular biosciences2021
An Integrated Computational and Experimental Approach to Identifying Inhibitors for SARS-CoV-2 3CL Protease.
Article in Frontiers in molecular biosciences, 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, 22 citations in OpenAlex.
- Repurposing FDA-Approved Drugs Against Potential Drug Targets Involved in Brain Inflammation Contributing to Alzheimer's Disease.Targets (Basel) · 2024Article
- Inhibitors of SARS-CoV-2 Main Protease (Mpro) as Anti-Coronavirus Agents.Biomolecules · 2024Review
- Review
- On the origins of SARS-CoV-2 main protease inhibitors.RSC medicinal chemistry · 2024Review
- Investigation of Potential Drug Targets Involved in Inflammation Contributing to Alzheimer's Disease Progression.Pharmaceuticals (Basel, Switzerland) · 2024Review
- Review
- Synthesis, molecular docking, and binding Gibbs free energy calculation of β-nitrostyrene derivatives: Potential inhibitors of SARS-CoV-2 3CL protease.Journal of molecular structure · 2023Article
- Investigation of Potential Drug Targets for Cholesterol Regulation to Treat Alzheimer's Disease.International journal of environmental research and public health · 2023Article
- A computational framework for identifying chemical compounds to bind Apolipoprotein E4 for Alzheimer's disease intervention.Frontiers in systems biology · 2023Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Discovery of MurA Inhibitors as Novel Antimicrobials through an Integrated Computational and Experimental Approach.Antibiotics (Basel, Switzerland) · 2022Article
- Medicinal chemistry strategies towards the development of effective SARS-CoV-2 inhibitors.Acta pharmaceutica Sinica. B · 2022Review
- On drug discovery against infectious diseases and academic medicinal chemistry contributions.Beilstein journal of organic chemistry · 2022Article
- Characterization of the non-covalent interaction between the PF-07321332 inhibitor and the SARS-CoV-2 main protease.Journal of molecular graphics & modelling · 2022Article
- Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules.Chemical science · 2021Article
- Deep Learning Algorithms Achieved Satisfactory Predictions When Trained on a Novel Collection of Anticoronavirus Molecules.Frontiers in genetics · 2021Article
- In silico analysis of echinocandins binding to the main proteases of coronaviruses PEDV (3CLIn silico pharmacology · 2021Article
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The newly evolved SARS-CoV-2 has caused the COVID-19 pandemic, and the SARS-CoV-2 main protease 3CLpro is essential for the rapid replication of the virus. Inhibiting this protease may open an alternative avenue toward therapeutic intervention. In this work, a computational docking approach was developed to identify potential small-molecule inhibitors for SARS-CoV-2 3CLpro. Totally 288 potential hits were identified from a half-million bioactive chemicals via a protein-ligand docking protocol. To further evaluate the docking results, a quantitative structure activity relationship (QSAR) model of 3CLpro inhibitors was developed based on existing small molecule inhibitors of the 3CLpro
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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.