A Theoretical Study About Naturally Occurring Saponin (Oleanolic Acid) as Possible Inhibitor of Pfn2

Abstract Colorectal cancer (CRC) has a high mortality rate and has recently involved human profilin II (Pfn2), an actin-binding protein promoter of its invasiveness and progression. This work evaluated the binding affinity of oleanolic acid (Naturally Occurring Saponin) over Pfn2 and its structural stability. QM and MM techniques were applied to perform geometrical optimization and calculation of the reactive sites from Oleanolic Acid, whereas molecular docking and MD simulations for protein-ligand interaction under physiological conditions. Oleanolic acid saponin showed a high binding affinity to the Pfn2 PLP-binding site. Analysis of the protein-ligand structure suggests saponin as a molecule with high potential for developing new drugs against Pfn2 in colorectal cancer cells.