Article

Elucidating the molecular determinants for binding modes of a third-generation HIV-1 integrase strand transfer inhibitor: Importance of side chain and solvent reorganization

2023-12-01

Abstract excerpt

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. However, resistance to even the latest clinically used INSTIs is beginning to emerge. Developmental third-generation IN...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: e75eec9f-c656-5569-b8f8-29400bab1e59
DOI: 10.1101/2023.11.29.569269

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Elucidating the molecular determinants for binding modes of a third-generation HIV-1 integrase strand transfer inhibitor: Importance of side chain and solvent reorganizationDOI 10.1101/2023.11.29.569269Read

HIV-1 Integrase Strand Transfer Inhibitors with Reduced Susceptibility to Drug Resistant Mutant IntegrasesSemantic proximity Read

Structural and functional analyses of the second-generation integrase strand transfer inhibitor dolutegravir (S/GSK1349572).Semantic proximity Read

Emphasizing the structural and computational characterisation of an HIV-1 IN binding interface against potential inhibitors for a promising drug strategySemantic proximity Read

Structure-based modeling of the functional HIV-1 intasome and its inhibitionSemantic proximity Read

Accelerated Combinatorial Drug Design for Human Immunodeficiency Virus Resistance through Seeded Multisite λ-Dynamics.Semantic proximity Read

Molecular dynamics approaches estimate the binding energy of HIV-1 integrase inhibitors and correlate with in vitro activity.Semantic proximity Read

Selectivity for strand-transfer over 3'-processing and susceptibility to clinical resistance of HIV-1 integrase inhibitors are driven by key enzyme-DNA interactions in the active site.Semantic proximity Read

A contribution to the drug resistance mechanism of darunavir, amprenavir, indinavir, and saquinavir complexes with HIV-1 protease due to flap mutation I50V: a systematic MM-PBSA and thermodynamic integration study.Semantic proximity Read

Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance.Semantic proximity Read

Dynamic receptor-based pharmacophore model development and its application in designing novel HIV-1 integrase inhibitors.Semantic proximity Read

Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.Semantic proximity Read

Drug Resistance Mutations Alter Dynamics of Inhibitor-Bound HIV-1 ProteaseSemantic proximity Read