LC-MS, NMR analysis, molecular docking and simulation studies of phytoestrogen from senna occidentalis l. pods against PPAR-α protein.

Abstract

The present investigation is subjected to comprehensive phytoestrogen analysis from Senna occidentalis pre-winter and winter seasonal pods using LC-MS and NMR. The analysis of the extracts revealed the presence of many phytoestrogens. Furthermore, molecular docking studies were employed for the investigation of the in-silico interactions between the isolated phytoestrogens and PPAR-α. The results of the molecular docking study demonstrated that among the identified compounds, PPAR-α exhibited the highest binding affinity, with a binding energy of −8.5 kcal/mol. It was closely followed by kaempferol, myricetin, quercetin, and apigenin, with binding energies of −8.5 kcal/mol, −7.8 kcal/mol, −7.6 kcal/mol, and −7.3 kcal/mol, respectively. These findings indicate that the compounds may interact with PPAR-α, potentially altering its activity. The study reveals the presence of various phytochemicals and their potential interaction with PPAR-α, underscoring their promise for drug development. The notable binding affinities observed with PPAR-α hint at their prospective use in therapeutic interventions.