ArticleScientific reports2021
Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
What it found
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The trial behind it
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Who cites it
22 citing papers in PubMed, 62 citations in OpenAlex.
- Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 MScientific reports · 2025Article
- Optimization of SARS-CoV-2 MInternational journal of molecular sciences · 2025Article
- Computational andFrontiers in pharmacology · 2025Article
- Mapping Protein Conformational Landscapes from Crystallographic Drug Fragment Screens.Journal of chemical information and modeling · 2024Article
- In Silico Exploration of Isoxazole Derivatives of Usnic Acid: Novel Therapeutic Prospects Against α-Amylase for Diabetes Treatment.Cell biochemistry and biophysics · 2024Article
- Mapping protein conformational landscapes from crystallographic drug fragment screens.bioRxiv : the preprint server for biology · 2024Article
- Structure-Based Discovery of Allosteric Inhibitors Targeting a New Druggable Site in the Respiratory Syncytial Virus Polymerase.ACS omega · 2024Article
- Identification of Phytochemicals from Arabian Peninsula Medicinal Plants as Strong Binders to SARS-CoV-2 Proteases (3CLMolecules (Basel, Switzerland) · 2024Article
- Identifying Potential Human Monoacylglycerol Lipase Inhibitors from the Phytoconstituents ofJournal of experimental pharmacology · 2024Article
- The H163A mutation unravels an oxidized conformation of the SARS-CoV-2 main protease.Nature communications · 2023Article
- Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA.Journal of molecular modeling · 2023Article
- Diphenyl Diselenide and SARS-CoV-2:Journal of chemical information and modeling · 2023Article
- Multi-ligand molecular docking, simulation, free energy calculations and wavelet analysis of the synergistic effects between natural compounds baicalein and cubebin for the inhibition of the main protease of SARS-CoV-2.Journal of molecular liquids · 2023Article
- SARS-CoV-2 proteases Mpro and PLpro: Design of inhibitors with predicted high potency and low mammalian toxicity using artificial neural networks, ligand-protein docking, molecular dynamics simulations, and ADMET calculations.Computers in biology and medicine · 2023Article
- Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host.Computers in biology and medicine · 2022Article
- Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (MScientific reports · 2022Article
- Comprehensive fitness landscape of SARS-CoV-2 MeLife · 2022Article
- Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.Wiley interdisciplinary reviews. Computational molecular science · 2022Article
- Dynamic allostery highlights the evolutionary differences between the CoV-1 and CoV-2 main proteases.Biophysical journal · 2022Article
- The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies.RSC advances · 2021Article
Corrections and comments
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Authors and funding
6 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The 2019 novel coronavirus pandemic caused by SARS-CoV-2 remains a serious health threat to humans and there is an urgent need to develop therapeutics against this deadly virus. Recent scientific evidences have suggested that the 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.