Obesity is a metabolic disorder distinguished by excess fat deposition in fatty tissues. Pancreatic
lipase is one of the promising
drug targets for treating
obesity due to its critical role in the hydrolysis of
triglycerides into mono-
glycerides and
free fatty acids. Due to unsatisfactory results and severe side effects of the current drugs available for treating
obesity, there is an urgent need to identify novel therapeutic options. Boerhaavia diffusa is one of the widely known species of flowering plant commonly known as Punamava. Extracts from Punamava plants have been widely used in treating countless ailments in
traditional medicine. Recently, multiple reports demonstrated the potential antiobesity activity of B. diffusa
plant extracts. In this scenario, we have evaluated numerous reported B. diffusa against pancreatic
lipase drug targets to identify which reported
phytochemicals to have the most promising potential to act as an inhibitor for pancreatic
lipase using computational approaches. All the twenty-four
phytochemicals from Boerhaavia diffusa were identified as significantly strong binders with a range of binding energies between -6.0 to -8.0 Kcal/mol inside the pancreatic
lipase active binding site. On the other hand, we calculated 2D Quantitative Structure-Activity Relationship (QSAR) molecular descriptor properties adhered to Lipinski's rule of five. Between twenty-four
phytochemicals evaluated, Boeravinone-C, with a range binding energy of -8.0 Kcal/mol, was discovered as the best lead-like molecule, compared to marketed
Orlistat, which has shown -5.6 Kcal/mol of binding energy. Conclusively, Boeravinone-C from B. diffusa extract showed promising inhibitory potential against pancreatic
lipase worth further evaluation.