QSAR Study, Molecular Docking and Molecular Dynamic Simulation of Aurora Kinase Inhibitors Derived from Imidazo[4,5-b]pyridine Derivatives.

ABSTRACT: Cancer is a serious threat to human life and social development and the use of scientific methods for cancer prevention and control is necessary. In this study, HQSAR, CoMFA, CoMSIA and TopomerCoMFA methods are used to establish models of 65 imidazo[4,5-b]pyridine derivatives to explore the quantitative structure-activity relationship between their anticancer activities and molecular conformations. The results show that the cross-validation coefficients q² of HQSAR, CoMFA, CoMSIA and TopomerCoMFA are 0.892, 0.866, 0.877 and 0.905, respectively. The non-cross-validation coefficients r² are 0.948, 0.983, 0.995 and 0.971, respectively. The externally validated complex correlation coefficients r²_pred of external val

SUBMITTER: Tian YY 

PROVIDER: S-EPMC11052498 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature