QSAR and molecular docking study of quinolin derivatives with topoisomerase I inhibitory properties as potential anticancer agents using statistical methods

Autor: Mohammed Bouachrine, Abdelkrim Ouammou, El Ghalia Hadaji, H. El Hamdani
Rok vydání: 2022
Předmět:
Zdroj: Materials Today: Proceedings. 51:1838-1850
ISSN: 2214-7853
DOI: 10.1016/j.matpr.2020.08.032
Popis: The work presented in this article aims to develop reliable and predictive QSAR models to identify key molecular factors explaining the interaction effect (electronic / penetration), and establish reliable explanatory QSAR (quantitative relationship structure–activity) models for anticancer agents of the quinolin by using the theory of DFT. We studied the chemical structures of 29 9-chloro-11H-indeno [1,2-c] quinolin-11-one derivatives employing electronic and physicochemical descriptors. The present etude was introduce using: Principal Component Analysis (PCA), Multiple Linear Regression (MLR) and Multiple Nonlinear Regression (RNLM). The statistical quality of the RLM and RNLM models has proven to be effective in predicting cancer activity, but the RLM model is the best and most relevant because it has provided statistically significant results and has shown good internal stability and high predictability of new compounds. The squared correlation coefficients were 0.81 and 0.85 for MLR and MNLR models respectively. We deducted that the predicts obtained by the latest are more effective and widely better than the other models. Molecular docking studies revealed strong binding patterns of the synthesized quinolin with active site of cyclin-dependent kinase CK2. A good correlation is observed between anticancer activity and in molecular docking study.
Databáze: OpenAIRE
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