Computational Analysis of <i>Balanites aegyptiaca</i> Phytochemicals as Inhibitors of Human Pancreatic α‐Amylase

Balanites aegyptiaca (BA) is a plant of paramount potential for the management of diabetes mellitus. The study investigates in silico studies of natural library compounds including that from BA with the assistance of network pharmacology. Balanitesin (compound 1) exhibited the highest docking score and binding free energy (∆G) values of -14.406 and -125.47 kcal/mol, respectively, and SN0224203 (compound 9) exhibited the docking score of -13.019 kcal/mol and binding free energy of -128.41 kcal/mol. These were found to be the most potential α-amylase inhibitor out of the phytoconstituents of BA, whereas the standard compound exhibited the docking score of -12.500 kcal/mol and ∆G value of -81.275 kcal/mol. The network pharmacology results also showed that SN0224203 might act as an α-amylase inhibitor, it was found to be associated with various genes like GCK, VDCC, PIK3, and mTOR and Type II diabetes mellitus pathway. The MDS results showed that the binding of SN0224203 with α-amylase was more stable as vivid from 50 to 300 ns simulation. Genes. Our results suggest that the compounds of BA were found to be potent against α-amylase. The findings are promising and suggest further in-vitro and in-vivo validation studies of the potent compounds from BA for better diabetes management.