Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations

In this study, we performed the hit-to-lead optimization of a SARS-CoV-2 Mpro diazepane hit (identified by computational methods in a previous work) by combining computational simulations with high-throughput medicinal chemistry (HTMC). Leveraging the 3D structural information of Mpro, we refined th...

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Vydané v:	Journal of medicinal chemistry Ročník 68; číslo 8; s. 8269 - 8294
Hlavní autori:	Hazemann, Julien, Kimmerlin, Thierry, Mac Sweeney, Aengus, Bourquin, Geoffroy, Lange, Roland, Ritz, Daniel, Richard-Bildstein, Sylvia, Regeon, Sylvain, Czodrowski, Paul
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	WASHINGTON Amer Chemical Soc 24.04.2025
Predmet:	Antiviral Agents - chemistry Antiviral Agents - pharmacology Binding Sites Chemistry, Medicinal Chemistry, Pharmaceutical Coronavirus 3C Proteases - antagonists & inhibitors Coronavirus 3C Proteases - chemistry Coronavirus 3C Proteases - metabolism COVID-19 - virology COVID-19 Drug Treatment High-Throughput Screening Assays Humans Life Sciences & Biomedicine Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Pharmacology & Pharmacy SARS-CoV-2 - drug effects SARS-CoV-2 - enzymology Science & Technology LIBRARIES
ISSN:	0022-2623, 1520-4804, 1520-4804
On-line prístup:	Zistit podrobnosti o prístupe
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