title: Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV-1 protease inhibitors.
abstract: Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR as three efficient methods of QSAR have been performed on 40 newly synthesized inhibitors against HIV-1 protease. Molecular alignment was performed by aid of crystallographic structure of template inhibitor (indirect alignment) and also by the molecular mechanic (MM)-minimized structure. Both alignment methods produced satisfactory statistics for training set, but indirect alignment had more predictive power. Generated counter maps, especially by topomer CoMFA, give comprehensive information about structural features affecting the inhibitory activities of studied chemicals. Based on the obtained information, some new inhibitors were suggested.
authors.affiliation: Chemometrics Laboratory, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.
authors.forename: Afsane
authors.initials: A
authors.lastname: Heidari
authors.affiliation: Chemometrics Laboratory, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.
authors.forename: Mohammad H
authors.initials: MH
authors.lastname: Fatemi
mesh_terms: D018360:Crystallography, X-Ray; D004789:Enzyme Activation / Q000187:drug effects; D016333:HIV Protease / Q000737:chemistry / Q000378:metabolism*; D017320:HIV Protease Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects*; D006801:Humans; D008024:Ligands; D008954:Models, Biological; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D017320:HIV Protease Inhibitors; D008024:Ligands; D016333:HIV Protease
keywords: CoMFA; HIV-1 protease inhibitors; HQSAR; indirect alignment; topomer CoMFA