Qualitative and in silico evaluation of phytochemical constituents of leaf, peel and bark extracts of pomegranate (Punica granatum L.)

Introduction and Aim: The qualitative evaluation of phytochemicals is the most important consideration in the evaluation of phytochemicals as biomedicines. The present study deals with qualitative assessment of phytochemical components of leaf, peel and bark extract of pomegranate (Punica granatum L.). Materials and Methods: The phytochemical components were biochemically qualitatively assessed and their profiles analyzed using TLC and HPLC techniques. Solvent extracts were prepared in methanol, chloroform, hexane, and water. The methanol leaf fraction was further subjected to LC-MS, FTIR and NMR. The identified compound in silico analyzed for inhibition towards topoisomerase I (1A36) and topoisomerase II (5GWK). Results: Methanol recovered the highest amount of phytoconstituents, specifically 2.30 g (11.5%), 2.80 g (14%) and 3.20 g (16%) for leaves, peel and bark. The methanol extract of the leaf (LE), peel (PE) and bark (BE) showed two bands in the TLC profile. On HPLC analysis LE confirmed a purity of 82.49 % with an area of 24729443 24729443 and an RT of 2.129. The PE showed a purity of 98.93% with an area of 16074171 and an RT of 2.176. The BE confirmed 99.63% purity with a range of 35396516 and an RT of 2.168. LC-MS, FTIR and NMR analysis identified the compound as Ethyl Heneicosanoate (EHO). In in silico analysis, EHO showed good binding affinity to topoisomerase I (1A36) and topoisomerase II (5GWK) with binding energies of -6.8 kcal/mol and -6.4 kcal/mol, respectively. Conclusion: Our study suggested that EHO may have anticancer potential and could be further explored as an anticancer drug.