XianShuai Tang, QingLian Qu, BinHai Kuang, ShaoHua Li and GuoGang Tu Pages 764 - 770 ( 7 )
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 q2LMO (0.6019) and conventional correlation coefficient r2 (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.
MIFs, APN inhibitor, 3D-QSAR, PLS, LMO.
Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, 461, BaYi Road, NanChang, 330006, P.R. China.