In Silico Evaluation Of Flacourtia Jangomas Compounds For Hepatoprotective Activity: A Molecular Docking Study
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Abstract
The liver is prone to damage induced by xenobiotics, which significantly contributes to the widespread prevalence of liver diseases. To explore potential therapeutic avenues, this in silico study utilizes molecular docking techniques to elucidate interactions between bioactive compounds derived from Flacourtia jangomas and their target proteins, particularly the androgen receptor (AR) and acetyl cholinesterase, both implicated in hepatocellular carcinogenesis. While pharmaceutical drugs for liver diseases exist, their limitations necessitate the exploration of alternative options. Plant-derived compounds have garnered attention for their potential beneficial effects, with Flacourtia jangomas emerging as a promising candidate due to its known pharmacological activities. Through our investigation, we identified several compounds, including catechin, limonin, jangomolide, rutin hydrate, hydnocarpic acid, and chaulmoogric acid, which exhibited notable interactions with AR and acetyl cholinesterase. Enzalutamide, an AR inhibitor, demonstrated a docking score lower than catechin but higher than other compounds, indicating its potential therapeutic efficacy. Catechin exhibited the highest binding affinity, supported by more favorable scores, signifying strong interactions with AR. Rutin hydrate displayed superior docking parameters against acetyl cholinesterase compared to neostigmine. Considering various scoring parameters such as lipo, ambig, clash, and rot scores, catechin and rutin hydrate emerged as favorable options over enzalutamide and neostigmine, respectively. However, experimental validation is essential to confirm these findings. The compounds identified in this study hold promise for the development of clinically effective hepatoprotective agents
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