N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies.
Karina KapustaNatalia SizochenkoMicah L AndersonWojciech KolodziejczykEugene O VoronkovJulia SaloniJerzy LeszczynskiGlake A HillPublished in: Journal of biomolecular structure & dynamics (2020)
Presented work reports a comprehensive theoretical study on the inhibitory nature of N-arylnaphthylamines in Human Immunodeficiency Virus Integrase (HIV IN) - Lens Epithelium-Derived Growth Factor (LEDGF/p75) complexes. Factors influencing the inhibition efficiency in AlphaScreen% assay are evaluated and explained through the structure- and ligand-based studies; including molecular docking, molecular dynamics calculations, and quantitative structure-activity relationship (QSAR) approach. It has been shown that N-arylnaphthylamines possess a wide variety of binding poses. Three QSAR models have been developed using structural descriptors and descriptors derived from docking calculations. The activity of untested N-arylnaphthylamines have been predicted using the most successful model. Proposed here technique could become a useful tool for ligand selection, accelerating the development of a new generation of anti-HIV medications. [Formula: see text] Communicated by Ramaswamy H. Sarma.
Keyphrases
- human immunodeficiency virus
- growth factor
- molecular dynamics
- molecular docking
- antiretroviral therapy
- density functional theory
- hepatitis c virus
- structure activity relationship
- molecular dynamics simulations
- hiv infected
- hiv positive
- hiv aids
- case control
- hiv testing
- high resolution
- emergency department
- smoking cessation
- men who have sex with men
- south africa
- human milk
- mass spectrometry