title: Designing hypothesis of substituted benzoxazinones as HIV-1 reverse transcriptase inhibitors: QSAR approach.
abstract: A linear quantitative structure activity relationship (QSAR) model is presented for predicting human immunodeficiency virus-1 (HIV-1) reverse transcriptase enzyme inhibition. The 2D QSAR and 3D-QSAR models were developed by stepwise multiple linear regression, partial least square (PLS) regression and k-nearest neighbor-molecular field analysis, PLS regression, respectively using a database consisting of 33 recently discovered benzoxazinones. The primary findings of this study is that the number of hydrogen atoms, number of (-NH2) group connected with solitary single bond alters the inhibition of HIV-1 reverse transcriptase. Further, presence of electrostatic, hydrophobic and steric field descriptors significantly affects the ability of benzoxazinone derivatives to inhibit HIV-1 reverse transcriptase. The selected descriptors could serve as a primer for the design of novel and potent antagonists of HIV-1 reverse transcriptase.
authors.affiliation: Faculty of Pharmacy, AIMST University, Kedah, Malaysia. phravi75@rediffmail.com
authors.forename: Ravichandran
authors.initials: R
authors.lastname: Veerasamy
authors.forename: Dinesh Kumar
authors.initials: DK
authors.lastname: Subramaniam
authors.forename: Ooi Chia
authors.initials: OC
authors.lastname: Chean
authors.forename: Ng Mei
authors.initials: NM
authors.lastname: Ying
mesh_terms: D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors*; D016018:Least-Squares Analysis; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012194:RNA-Directed DNA Polymerase / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: C514824:reverse transcriptase, Human immunodeficiency virus 1; D054303:HIV Reverse Transcriptase; D012194:RNA-Directed DNA Polymerase