Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2
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- Exploring the binding dynamics of covalent inhibitors within active site of PLpro in SARS-CoV-2
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Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery
AbstractWith numerous infections and fatalities, COVID-19 has wreaked havoc around the globe. The main protease (Mpro), which cleaves the polyprotein to form non-structural proteins, thereby helping in the replication of SARS-CoV-2, appears as an ...
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Highlights- All protease inhibitor, antiviral, and antimalarial FDA-approved drugs were screened against the SARS-CoV-2 main protease.
- 53 drugs exhibited interaction energy with Mpro below −7.0 kcal/mol and their pKi values were predicted.
- ...
Identification of Potential SARS-CoV-2 Main Protease Inhibitors Using Drug Repurposing and Molecular Modeling
Bioinformatics Research and ApplicationsAbstractStructure-based virtual screening of a molecular library of bioactive compounds was carried out to identify potential inhibitors against SARS-CoV-2 main protease (Mpro), an enzyme critically important for mediating viral replication and ...
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
AbstractThe main (Mpro) and papain-like (PLpro) proteases are highly conserved viral proteins essential for replication of the COVID-19 virus, SARS-COV-2. Therefore, a logical plan for producing new drugs against this pathogen is to discover inhibitors ...
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Highlights- Pyrazolopyridazines found in silico as new class of potential Mpro/PLpro inhibitors.
- Docking and MD indicate stable binding of lead compounds to catalytic active sites.
- Docking and MD show stable binding of 3 compounds to Mpro ...
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Elsevier Science Publishers B. V.
Netherlands
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