In Silico Molecular Docking Analysis of Adhatodine and Caffeic Acid: Exploring Their Mode of Action on Caspase-3, Caspase-9, Bax, Bcl-2, and Bcl XL Proteins
Lakshmi Praba S, K Ashok · International Journal of Zoological Investigations · 2023
This study investigated the potential interactions between certain proteins (Caspase-3, Caspase-9, Bax, Bcl-2, and Bcl-XL) and two ligands (Adhatodine and Caffeic acid).Protein structures were obtained from the Protein Data Bank, while ligand structures were created using ACD ChemSketch software.Docking, a computational technique, was employed to predict binding interactions between proteins and ligands.The results were analyzed using PyMOL, and the presence of binding sites and hydrogen bonds was determined.Lipinski rule analysis and in silico toxicity analysis were also performed.The findings suggest potential therapeutic applications for Adhatodine and Caffeic acid as natural therapeutic agents, particularly for Caspase 3, Bax, and Bcl-2 interactions.Experimental validation is needed to confirm the predicted binding affinities and interactions.