title: QSAR study on pyridinone derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitor: a mixed approach.
abstract: HIV-1 reverse transcriptase inhibitory activity of a series of substituted pyridinone derivatives (non-nucleoside) was subjected to classical QSAR study by using mixed approach (Hansch and Free-Wilson). The study was carried out with indicator parameter encoding different group contributions and some physico chemical parameters namely hydrophobic (phi), electronic (sigma), steric (MR) and STERIMOL values of aromatic substitutents. The best generated models were validated by leave-one- out technique (LOO-internal validation) and predicting the activity of the test (external validation). Further bootstrapping method was adopted to assess the robustness of the models. The analysis explores the substitutional requirements of the pyridinone moiety of the compounds for effective inhibition of HIV-1 RT enzyme.
authors.affiliation: Faculty of Pharmacy, Babu Banarasi Das National Institute of Technology and Management, Chinhut, Lucknow, India. nobelvasanth@gmail.com
authors.forename: P
authors.initials: P
authors.lastname: Vasanthanathan
authors.forename: M
authors.initials: M
authors.lastname: Lakshmi
authors.forename: A Raghuram
authors.initials: AR
authors.lastname: Rao
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors*; D006801:Humans; D008958:Models, Molecular; D011728:Pyridones / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry* / Q000494:pharmacology
chemical_list: D019380:Anti-HIV Agents; D011728:Pyridones; D018894:Reverse Transcriptase Inhibitors; D054303:HIV Reverse Transcriptase