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Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1573-4064
ISSN (Online): 1875-6638

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

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

Volume 11, Issue 8, 2015

Page: [764 - 770] Pages: 7

DOI: 10.2174/1573406411666150714111256

Price: $65

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 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.

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

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