title: 3D-QSAR analysis of human immunodeficiency virus entry-1 inhibitors by CoMFA and CoMSIA.
abstract: 3D-QSAR studies namely CoMFA, CoMFA region focusing and CoMSIA have been carried out on a series (36 compounds) of HIV-1 entry inhibitors. An alignment rule for the compounds was defined using Distill in SYBYL 7.3. Models were validated using a data set obtained by dividing the data set into a training set and test set using hierarchical clustering, based on the CoMFA fields and biological activities (pIC(50)). The best predictions were obtained with a CoMFA region-focusing model (q(2) = 0.719, r(pred)(2) = 0.911), CoMFA standard model (q(2) = 0.660, r(pred)(2) = 0.890), and CoMSIA (steric and hydrophobic) model (q(2) = 0.521, r(pred)(2) = 0.794). The statistical parameters from the models indicate that the data are well fitted and have high predictive ability. Moreover, the resulting 3D CoMFA/CoMSIA contour maps provide useful guidance for designing highly active inhibitors.
authors.affiliation: Chemistry Department, Faculty of Sciences, K.N. Toosi University of Technology, Tehran, Iran.
authors.forename: Somayeh
authors.initials: S
authors.lastname: Pirhadi
authors.forename: Jahan B
authors.initials: JB
authors.lastname: Ghasemi
mesh_terms: D016000:Cluster Analysis; D023581:HIV Fusion Inhibitors / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects*; D016018:Least-Squares Analysis; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D023581:HIV Fusion Inhibitors