title: A simplified model to predict P-glycoprotein interacting drugs from 3D molecular interaction field.
abstract: A new two components partial least squares discriminant analysis (PLS) model for the prediction of P-glycoprotein-associated ATPase activity of drugs by using VolSurf compute theoretical molecular descriptors derived from 3D molecular interaction field was reported in the present study. By using 27 diverse drugs from literature, two models were constructed (R(2)=0.9003, 0.8150; Q(2)=0.7165, 0.7630) in this paper, which were similar to models that utilized MolSurf parametrization (R(2)=0.7760, 0.7180; Q(2)=0.7420, 0.6950) by using 22 drugs reported in the same literature. The results investigated VolSurf software was superior to MolSurf in its simplicity. Properties associated with the volume, polarizability, and hydrogen bond could have important impact on the P-glycoprotein-associated ATPase activity.
authors.affiliation: Beijing Institute of Pharmacology and Toxicology, Beijing, China 100850.
authors.forename: Xiao-Mei
authors.initials: XM
authors.lastname: Zhuang
authors.forename: Jun-Hai
authors.initials: JH
authors.lastname: Xiao
authors.forename: Jin-Tong
authors.initials: JT
authors.lastname: Li
authors.forename: Zhen-Qing
authors.initials: ZQ
authors.lastname: Zhang
authors.forename: Jin-Xiu
authors.initials: JX
authors.lastname: Ruan
mesh_terms: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1 / Q000737:chemistry*; D000251:Adenosine Triphosphatases / Q000737:chemistry; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D020168:ATP Binding Cassette Transporter, Subfamily B, Member 1; D004364:Pharmaceutical Preparations; D000251:Adenosine Triphosphatases