title: 3D-QSAR studies on flavone-8-acetic acid derivatives of aminopeptidase N inhibitors.
abstract: The 3D-QSARs models of 29 flavone-8-acetic acid derivatives of aminopeptidase N inhibitors were generated by applying the molecular interaction fields at various 3D grid spacing. The cross-validated correlation coefficient q(2)LMO (0.6019) and conventional correlation coefficient r(2) (0.9756) were obtained at a 1.0 Å 3D grid spacing, indicating the statistical significance of this class of compounds. The calculated inhibitory activities showed a high degree of agreement with experimental values. Then, the 4 ns MD simulation of ligand-receptor complex was carried out. The stable binding mode of the compound 19b was determined.
authors.forename: XianShuai
authors.initials: X
authors.lastname: Tang
authors.forename: QingLian
authors.initials: Q
authors.lastname: Qu
authors.forename: BinHai
authors.initials: B
authors.lastname: Kuang
authors.forename: ShaoHua
authors.initials: S
authors.lastname: Li
authors.affiliation: Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, 461, BaYi Road,　NanChang, 330006, P.R. China. tugg199@yahoo.com.
authors.forename: GuoGang
authors.initials: G
authors.lastname: Tu
mesh_terms: D018826:CD13 Antigens / Q000037:antagonists & inhibitors* / Q000378:metabolism; D004305:Dose-Response Relationship, Drug; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D005419:Flavonoids; C049328:flavone acetic acid; D018826:CD13 Antigens