3D-QSAR Studies on Flavone-8-acetic Acid Derivatives of Aminopeptidase N Inhibitors

Title:3D-QSAR Studies on Flavone-8-acetic Acid Derivatives of Aminopeptidase N Inhibitors

Volume: 11 Issue: 8

Author(s): XianShuai Tang, QingLian Qu, BinHai Kuang, ShaoHua Li and GuoGang Tu

Affiliation:

Keywords: MIFs, APN inhibitor, 3D-QSAR, PLS, LMO.

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 q²_LMO (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.

Cite this article as:

Tang XianShuai, Qu QingLian, Kuang BinHai, Li ShaoHua and Tu GuoGang, 3D-QSAR Studies on Flavone-8-acetic Acid Derivatives of Aminopeptidase N Inhibitors, Medicinal Chemistry 2015; 11 (8) . https://dx.doi.org/10.2174/1573406411666150714111256