Molecular docking of putative phytochemicals in aqueous Moringa oleifera leaf extracts with three cytochrome P450 enzyme involved in xenobiotic metabolism

The Indian plant Moringa oleifera is found in tropical and subtropical climates across the globe. It is frequently cultivated for its embryonic seed pods and leaves, that are consumed as vegetables and also for herbal remedies. Using in silico computational techniques and three CYP450 enzymes, this study assessed the potential hepatoprotective effects of probable metabolites in watery M. oleifera leaf extracts. All quantities of aqueous M. oleifera leaf extract were subjected to several qualitative phytochemical analyses. The flavonoid galangin demonstrated the strongest interactions with the majority of cytochrome P450 enzymes in accordance with the predicted binding affinity, followed by caffeic acid. Galangin also outperformed the bulk of other known CYP450 enzyme inhibitors. These results suggest that the hepatoprotective effects of M. oleifera leaf extract on CYP450 may be due to galangin. In comparison to galangin and caffeine acid, two reference substances, 1H-indazole, and alpha-naphthoflavone, were shown to have energy values with all three receptors between -4.6 and -4.8. The in silico screening data showed that when docked to CYP1A2, CYP2E1, and CYP2D6, all compounds had a greater binding affinity. Therefore, additional studies are necessary to support these findings.