2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies.

ABSTRACT: The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed that small molecules that target aurora kinase have beneficial effects as anticancer agents. In the present study, in order to identify potential antibreast cancer agents with aurora kinase inhibitory activity, we employed QSARINS software to perform the quantitative structure-activity relationship (QSAR). The statistical values resulted from the study include R² = 0.8902, CCC_tr = 0.7580, Q₂ LOO = 0.7875, Q_2LMO = 0.7624, CCC_cv = 0.7535, R_2ext = 0.8735, and CCC_ext = 0.8783. Among the four generated models, the two best models encompass five important variables, including PSA, EstateVSA5, MoRSEP3, MATSp5, and RDFC24

SUBMITTER: Bathula S 

PROVIDER: S-EPMC10666282 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature