Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy

Design of new dipeptide inhibitors against SARS-CoV 3CLpro: 3D-QSAR, molecular docking, MD simulation, ADMET studies and retrosynthesis strategy

The 3CL protease plays a crucial role in the life cycle of SARS-CoV. This protease is considered an important antiviral target. In the present work, the 3D-QSAR study was performed on a set composed of twenty-six dipeptide SARS-CoV 3CLpro inhibitors in order to propose the new potent anti-SARS agent...

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Hlavní autoři: Esslali Soukaina, Liman Wissal, Koubi Yassine, El Allali Achraf, Farhate Guenoun, Mohammed Bouachrine
Médium: Článek
Jazyk:English
Vydáno: Elsevier 2024-02-01
Edice:Arabian Journal of Chemistry
Témata:
SARS CoV 3CLpro
CoMSIA/SH
Molecular docking
MD simulation
Retrosynthesis
On-line přístup:http://www.sciencedirect.com/science/article/pii/S1878535223010468

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http://www.sciencedirect.com/science/article/pii/S1878535223010468

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