Molecular Modeling Study for the Design of Novel Peroxisome Proliferator-Activated Receptor Gamma Agonists using 3D-QSAR and Molecular Docking

International Journal of Molecular Sciences
Yaning JianYang Li

Abstract

Type 2 diabetes is becoming a global pandemic disease. As an important target for the generation and development of diabetes mellitus, peroxisome proliferator-activated receptor γ (PPARγ) has been widely studied. PPARγ agonists have been designed as potential anti-diabetic agents. The advanced development of PPARγ agonists represents a valuable research tool for diabetes therapy. To explore the structural requirements of PPARγ agonists, three-dimensional quantitative structure-activity relationship (3D-QSAR) and molecular docking studies were performed on a series of N-benzylbenzamide derivatives employing comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and surflex-dock techniques. The generated models of CoMFA and CoMSIA exhibited a high cross-validation coefficient (q²) of 0.75 and 0.551, and a non-cross-validation coefficient (r²) of 0.958 and 0.912, respectively. The predictive ability of the models was validated using external validation with predictive factor (r²pred) of 0.722 and 0.682, respectively. These results indicate that the model has high statistical reliability and good predictive power. The probable binding modes of the best active compounds with PPARγ a...Continue Reading

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Citations

Mar 11, 2020·Journal of Biomolecular Structure & Dynamics·Renganathan SenthilSingaravelu Usha
Aug 17, 2019·Journal of Biomolecular Structure & Dynamics·Ya-Ya LiuXian-Chao Cheng
Sep 10, 2020·International Journal of Molecular Sciences·Anna Helena MazurekDariusz Maciej Pisklak
Oct 6, 2018·International Journal of Molecular Sciences·Hyo Jin GimRaok Jeon
Nov 30, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xing WangXia Wu

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Software Mentioned

Tripos
protomol
dock
Surflex
CoMFA
CoMSIA
Sybyl X -
Sybyl package
Sybyl

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