Molecular docking of two cytotoxic compounds from Calotropis gigantea leaves against therapeutic molecular target of pancreatic cancer

The utilization of natural compounds as therapeutic agents to treat pancreatic cancer has recently focused on drug research. Calotropis gigantea long been believed be a medicinal plant that helps in treating various diseases. bioactive 9-metoxipinoresinol and isoliquiritigenin isolated from C. leaves are proven act by inhibiting the cell growth Panc-1 cells. This study aimed screen potential molecular inhibition mechanisms against development in-silico. We analyzed activity aforementioned two inhibitors several proteins play role cells, such GCNT3, GOT1, c-Met, PPARγ, BUB1, NF-κβ, through docking investigation. Our data suggested were able have well interaction with target proteins, which predicted affinity energy ranged between -6.8 8.7 kcal/mol. scores higher than standard used (gemcitabine). Based binding energy, GCNT3 BUB1 potentially molecules for therapy using isoliquiritigenin, respectively.