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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Detalhes bibliográficos

Principais autores:	Qinfang Sun, Avik Biswas, Dmitry Lyumkis, Ronald Levy, Nanjie Deng
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2024-01-01
coleção:	Viruses
Assuntos:	INSTIs naphthyridine binding modes molecular dynamics free energy method conformational free energy
Acesso em linha:	https://www.mdpi.com/1999-4915/16/1/76
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