IN-SILICO MOLECULAR DOCKING STUDIES OF FLAVANOIDS AS POTENTIAL ANTI-PARKINSONIAN AGENTS
AbstractFlavonoids are a class of Polyphenolic compounds found abundantly in plants. This study employs computational methods to predict the binding affinities and interaction patterns of selected flavonoids with the adenosine A2A receptor, Monoamine oxidase B (MAO-B enzyme), and Catechol-O-Methyltransferase (COMT enzymes). The docking simulations were performed using software packages such as iGEMDOCK which utilizes molecular mechanics algorithms to simulate the docking process. Visualization of the docking results was conducted using molecular visualization tools such as Drug Discovery studio (BIOVIA), enabling the analysis of binding modes and interactions between flavonoids and their respective protein targets. This visualization aids in identifying key amino acid residues involved in ligand binding, as well as understanding the structural basis of Ligand-receptor interactions. The findings highlight specific flavonoids that exhibit favourable binding affinities and interactions with the targeted neurochemical receptors and enzymes. Such insights are crucial for guiding further experimental validation and optimization of flavonoid-based compounds as potential therapeutic agents for neurological disorders.
Article Information
33
3679-3691
4727 KB
22
English
IJPSR
Purushotham Gudise, Yaso Deepika Mamidisetti * and Mounika Konatham
Department of Pharmacology, School of Allied Healthcare Sciences Mallareddy University, Maisammaguda, Hyderabad, Telangana, India.
yashodeepika@gmail.com
24 June 2024
25 August 2024
24 October 2024
10.13040/IJPSR.0975-8232.15(12).3679-91
01 December 2024
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