QSAR, docking and pharmacokinetic studies of 2,4-diphenyl indenol [1,2-B] pyridinol derivatives targeting breast cancer receptors

Document Type : Research Article

Authors

1 Department of Chemistry faculty of science Yobe state University

2 Department of Chemistry, Ahmadu Bello University, Zaria

3 chemistry department, faculty of science. yobe state university

4 Department of Chemistry Ahamadu, Bello University, P.M.B.1044, Zaria, Nigeria

5 Department of chemistry, Faculty of physical sciences, Ahmadu Bello University, Zaria, Kaduna, Nigeria

10.22034/jchemlett.2024.424800.1146

Abstract

This study presents a computational approach for designing potent compounds against breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed using genetic algorithms and multilinear regression analysis, predicts chemical activity (pGI50) against breast cancer receptors. The model's reliability is validated with external metrics, emphasizing precision and strong relationships. Molecular docking investigations explore interactions between 2,4-diphenyl indenol [1,2-b] pyridinol derivatives and breast cancer receptors (2RMJ, 4OAR, 4RDH, 3ERT). Remarkable binding patterns are observed, insinuating at potential DNA gyrase inhibition. The compound's molecular properties and descriptors offer valuable insights into physicochemical characteristics, druglikeness, and potential pharmacological behavior. These findings contribute to drug design and development for personalized breast cancer therapy.

This research integrates computational methodologies with experimental data, paving the way for effective and targeted breast cancer treatments. The study emphasizes the potential of computational analysis to enhance precision and efficacy in breast cancer treatment strategies.

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