ArticleJournal of molecular biology2022
Allosteric Hotspots in the Main Protease of SARS-CoV-2.
Article in Journal of molecular biology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- The architecture of computational antiviralism: a multi-scale framework from molecular targeting to viral ecosystem engineering.Molecular diversity · 2026Review
- Unveiling the mechanism of action of a novel natural dual inhibitor of SARS-CoV-2 Mpro and PLpro with molecular dynamics simulations.Natural products and bioprospecting · 2025Article
- Advances of Predicting Allosteric Mechanisms Through Protein Contact in New Technologies and Their Application.Molecular biotechnology · 2024Review
- Toward the Design of Allosteric Effectors: Gaining Comprehensive Control of Drug Properties and Actions.Journal of medicinal chemistry · 2024Article
- A potential allosteric inhibitor of SARS-CoV-2 main protease (MFrontiers in molecular biosciences · 2024Article
- Mapping allosteric pathway in NIa-Pro using computational approach.Quantitative biology (Beijing, China) · 2023Article
- Computational Identification of Possible Allosteric Sites and Modulators of the SARS-CoV-2 Main Protease.Journal of chemical information and modeling · 2022Article
- Prediction of allosteric sites and signaling: Insights from benchmarking datasets.Patterns (New York, N.Y.) · 2022Article
- Allosteric Binding Sites of the SARS-CoV-2 Main Protease: Potential Targets for Broad-Spectrum Anti-Coronavirus Agents.Drug design, development and therapy · 2022Review
- Molecular docking and molecular dynamics study Lianhua Qingwen granules (LHQW) treats COVID-19 by inhibiting inflammatory response and regulating cell survival.Frontiers in cellular and infection microbiology · 2022Article
- Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface.The journal of physical chemistry letters · 2021Article
- ProteinLens: a web-based application for the analysis of allosteric signalling on atomistic graphs of biomolecules.Nucleic acids research · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Inhibiting the main protease of SARS-CoV-2 is of great interest in tackling the COVID-19 pandemic caused by the virus. Most efforts have been centred on inhibiting the binding site of the enzyme. However, considering allosteric sites, distant from the active or orthosteric site, broadens the search space for drug candidates and confers the advantages of allosteric drug targeting. Here, we report the allosteric communication pathways in the main protease dimer by using two novel fully atomistic graph-theoretical methods: Bond-to-bond propensity, which has been previously successful in identifying allosteric sites in extensive benchmark data sets without a priori knowledge, and Markov transient analysis, which has previously aided in finding novel drug targets in catalytic protein families. Using statistical bootstrapping, we score the highest ranking sites against random sites at similar distances, and we identify four statistically significant putative allosteric sites as good candidates for alternative drug targeting.
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Registered trials
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