title: 3D-QSAR study with pharmacophore-based molecular alignment of hydroxamic acid-related phosphinates that are aminopeptidase N inhibitors.
abstract: 3D-QSAR models for a series of aminopeptidase N inhibitors were developed based on comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA).GALAHAD, a pharmacophore generation module involving a genetic algorithm, was used to generate the pharmacophore model of the series of inhibitors. Molecules both in the training set and test set were aligned to the pharmacophore model. Values for the CoMFA model were r(2) = 0.992, q(2) = 0.586, SEE = 0.111, and F (8, 10) = 191.263. Values for the CoMSIA model were r(2) = 0.990, q(2) = 0.776, SEE = 0.123, and F (7, 11) = 156.68. This model can help not only in improving current understanding of enzyme-ligand interactions but also in predicting the activity of derivatives and designing new compounds with better potency.
authors.affiliation: Institute of Medicinal Chemistry, School of Pharmaceutical Sciences, Shandong University, Ji'nan, Shandong, China.
authors.forename: H W
authors.initials: HW
authors.lastname: Zhu
authors.forename: H
authors.initials: H
authors.lastname: Fang
authors.forename: L
authors.initials: L
authors.lastname: Wang
authors.forename: W X
authors.initials: WX
authors.lastname: Hu
authors.forename: W F
authors.initials: WF
authors.lastname: Xu