In Silico Investigation and Structural Interaction of Harmine and Piperine Ligand on Bak in Pancreatic Cancer

Abstract

Pancreatic cancer is a lethal malignancy that typically affects males over the age of 40 and has a rapid progression. Its occurrence has progressively grown in recent years. It is responsible for 2% of all cancers and 5% of all cancer-related deaths. In this study, we evaluate a possible lead molecule for pancreatic cancer by looking at the activity of harmine and piperine in-silico. The compounds were chosen for their diverse nature and potential anti-cancer properties. The Fit score, normalized fit score, and Z¹ score were computed in this study. Protein-ligand interactions provide pharmacophore interaction characteristics. In the molecular scenario, docking is often utilized to study the interaction between the target ligand-receptor and the binding orientation of molecules with their protein receptor. The molecular docking studies made use of Marvin sketch PyRx 0.9. Based on the findings, piperine and harmine have good bin-ding affinities that are equivalent to those of standard paclitaxcel.  The ligands' molecules have demonstrated energy minimization of between -6.7 and -8.7 kcal can be utilized to enhance, simulate, and verify in vitro and in vivo investigations.