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.
Medicinal Chemistry
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 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.
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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
DOI https://dx.doi.org/10.2174/1573406411666150714111256 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
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