In-Silico Evaluation of Flavone Derivatives for Cardioprotective Effects: A Comparative Molecular Docking Approach
Year: 2025
Type: article
Abstract: Background: In this study, we used molecular docking to explore the binding affinity, ADME, and toxicity of flavone derivatives on several receptors associated with cardioprotective action. The binding affinity of several flavone derivatives to various receptors involved in cardioprotective action was determined. Auto Dock Vina, PyMol, Discovery Studio, AutoDock Tools, ChemSketch, Swiss ADME, and PROTOX 3.0. Methods: Molecular docking. Results: The binding results of the selected plant compounds and target proteins, namely 1o86, 7Q29, 5JMY, 4DLI, 2YCW, and 1CX2, showed that the good binding affinity and good receptor binding mode selected target. However, among all protein β 1 adrenergic receptor (ID:- 2YCW) showed lowest binding affinity with compound D10 (2-(4-tert-butylphenyl)-4H-1-benzopyran-4-one) (binding energy – 11.0 Kcal/mol), D44 (binding energy – 10.6 Kcal/mol). D39 (binding energy – 10.4 Kcal/mol), D32, D35 & D42 (binding energy – 10.2 Kcal/mol). Conclusions: The current study attempted to computationally find chemicals that can bind to the numerous targets of cardiovascular disease. The docking scores and interaction analysis indicate that most drugs have the ability to bind to many targets involved in cardiovascular illness. However, the β 1 adrenergic receptor has a high binding affinity. Absorption, distribution, metabolism, excretion, and toxicity, as well as toxicity prediction, revealed several chemicals that could be employed as possible candidates against cardiovascular disease.
Author: Sneha Nandeshwar*, Sapan Shah, Rida Saiyad, Nikita Gaikwad, Pooja Wankhade
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6968428901
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