QSAR studies of angiotensin converting enzyme inhibitors using CoMFA, CoMSIA and molecular docking Scientific paper

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Published: Jun 12, 2021
DOI: https://doi.org/10.2298/JSC200615072T
Keywords:
ACE inhibitors, 3D-QSAR, new drug design, molecular docking

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Jian-Bo Tong
Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xian 710021, China
Tian-Hao Wang
Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xian 710021, China
https://orcid.org/0000-0002-1210-3192
Yi Feng
Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xian 710021, China
Guo-Yan Jiang
Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xian 710021, China

Abstract

In order to better understand the biochemical interactions governing their activities in lowering blood pressure, multiple quantitative structure-act­ivity relationship (QSAR) models were developed from a data set of 58 angio­tensin converting enzyme (ACE) inhibitors. The models were built by using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. The best CoMFA model had a cross-validation q2 value of 0.940, a non cross-validation r2 value of 0.952 and an external validation statistic Qext2 value of 0.920. For the best CoMSIA model the values were with q2 = 0.872, r2 = 0.926 and Qext2 = 0.868. Based on the contour maps, eight new ACE inhibitors were designed. Molecular docking was employed to further explore the binding requirements between the ligands and the receptor protein which included several hydrogen bonds between the ACE inhibitors and active site residues. This study showed extensive inter­act­ions between ACE inhibitors and residues of HIS383, GLU384, HIS513, TYR520 and LYS511 in the active site of ACE. The design of potent new inhibitors of ACE can get useful insights from these results.

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How to Cite
[1]
J.-B. Tong, T.-H. Wang, Y. Feng, and G.-Y. Jiang, “QSAR studies of angiotensin converting enzyme inhibitors using CoMFA, CoMSIA and molecular docking: Scientific paper”, J. Serb. Chem. Soc., vol. 86, no. 5, pp. 469–482, Jun. 2021.
Issue
Vol. 86 No. 5 (2021)
Section
Theoretical Chemistry
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