ADMET Investigations On A Synthetic Derivative Of Genistein, And Molecular Docking Experiments Targeting Estrogen Receptor-α (ER-α) In The Pancreas

Aadil Khursheed; Ajay Kumar Pandey; Vinay Kumar Jain

doi:10.55938/ijgasr.v2i1.40

Authors

Aadil Khursheed Madhyanchal Professional University https://orcid.org/0000-0003-3068-2180
Ajay Kumar Pandey Madhyanchal Professional University
Vinay Kumar Jain Madhyanchal Professional University

DOI:

https://doi.org/10.55938/ijgasr.v2i1.40

Keywords:

Genistein, ADMET, Ramachandran Plots, Molecular Docking, Protein-Legend Interactions, ER-α

Abstract

The main goal of the current research was to perform ADMET and molecular docking studies for a synthetic genistein derivative that can imitate Estrogen and function as an endocrine disruptor, activating the ER receptor on beta-cells in the pancreas to release insulin. The created molecule was molecularly docked using the online molecular docking research tool Dockthor. NGL viewer, an online program for viewing Dockthor data, displayed the docking experiment results. The 2D legend-protein interactions were estimated with BIOVIA Discovery Studio Visualizer. Estrogen-Receptor Alpha was the targeted target, while Compound-A was employed as the legend. In this study, we created a synthetic derivative of genistein, an analogue of Estrogen in terms of ER-α receptor binding. We used molecular docking to evaluate the affinity of compound-A binding to the ER-α and its 2D interactions and Ramachandran plots. We then ran ADMET experiments on the molecule, which revealed a substantial relationship with the molecule's Estrogen Receptor binding capabilities, as well as scores for absorption, distribution, metabolism, excretion, and toxicity.

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