ArticleJournal of biomolecular structure & dynamics2021
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations.
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 34 papers, 1 of them a synthesis that pooled it.
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Who cites it
34 citing papers in PubMed, 1 synthesis or guideline pooled it, 92 citations in OpenAlex.
- An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review.Journal of infection and public health · 2022Pooled it
- Computational Insights into Flavonoids for ADAMTS-5 Exosite Inhibition in Knee Osteoarthritis: Docking, MD Simulations, and Machine Learning-Guided Structure Prediction.Molecules (Basel, Switzerland) · 2026Article
- Integrating network pharmacology, molecular docking and dynamics simulation to decipher the antipyretic mechanisms of Xiaochaihu granules.Frontiers in medicine · 2026Article
- Molecular dynamics simulations of proteins: an in-depth review of computational strategies, structural insights, and their role in medicinal chemistry and drug development.Biological cybernetics · 2025Review
- A novel modulator of the Axin/β-Catenin interaction to restore EAAT2 expression in alzheimer's disease: an in-silico and in-vitro approach.Metabolic brain disease · 2025Article
- Prediction of Rab5B inhibitors through integrative in silico techniques.Molecular diversity · 2024Article
- An immunoinformatic approach for developing a multi-epitope subunit vaccine against Monkeypox virus.In silico pharmacology · 2024Article
- Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease.Molecular diversity · 2023Article
- Diphenyl Diselenide and SARS-CoV-2:Journal of chemical information and modeling · 2023Article
- Potential Inhibitors of Monkeypox Virus Revealed by Molecular Modeling Approach to Viral DNA Topoisomerase I.Molecules (Basel, Switzerland) · 2023Article
- A Novel Inhibitor of DKK1/LRP6 Interactions Against the Alzheimer Disease: An Insilco Approach.Bioinformatics and biology insights · 2023Article
- Identification of Darunavir Derivatives for Inhibition of SARS-CoV-2 3CLInternational journal of molecular sciences · 2022Article
- Repurposing of HIV/HCV protease inhibitors against SARS-CoV-2 3CLAntiviral research · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Structure-based design and synthesis of a novel long-chain 4''-alkyl ether derivative of EGCG as potent EGFR inhibitor:RSC advances · 2022Article
- Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (MComputers in biology and medicine · 2022Article
- Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1.ACS omega · 2022Article
- Design and Evaluation of Bispidine-Based SARS-CoV-2 Main Protease Inhibitors.ACS medicinal chemistry letters · 2022Article
- Identifying the Hot Spot Residues of the SARS-CoV-2 Main Protease Using MM-PBSA and Multiple Force Fields.Life (Basel, Switzerland) · 2021Article
- Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations.Chemometrics and intelligent laboratory systems : an international journal sponsored by the Chemometrics Society · 2021Article
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
The recent outbreak of novel "coronavirus disease 2019" (COVID-19) has spread rapidly worldwide, causing a global pandemic. In the present work, we have elucidated the mechanism of binding of two inhibitors, namely α-ketoamide and Z31792168, to SARS-CoV-2 main protease (M
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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.