Elucidating the Molecular Determinants of the Binding Modes of a Third-Generation HIV-1 Integrase Strand Transfer Inhibitor: The Importance of Side Chain and Solvent Reorganization

Elucidating the Molecular Determinants of the Binding Modes of a Third-Generation HIV-1 Integrase Strand Transfer Inhibitor: The Importance of Side Chain and Solvent Reorganization

The first- and second-generation clinically used HIV-1 integrase (IN) strand transfer inhibitors (INSTIs) are key components of antiretroviral therapy (ART), which work by blocking the integration step in the HIV-1 replication cycle that is catalyzed by a nucleoprotein assembly called an intasome. H...

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Bibliographic Details
Main Authors: Qinfang Sun, Avik Biswas, Dmitry Lyumkis, Ronald Levy, Nanjie Deng
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Viruses
Subjects:
INSTIs
naphthyridine
binding modes
molecular dynamics
free energy method
conformational free energy
Online Access:https://www.mdpi.com/1999-4915/16/1/76

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https://www.mdpi.com/1999-4915/16/1/76

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