Computational Exploration of Adenylyl Cyclase Type 2 Inhibition by Oleandrin Glycosides via Molecular Docking Studies

Abstract

Adenylyl cyclase type 2 (ADCY2) is an enzyme linked to membranes that is implicated in the spread of many cancer types and tumors. As such, it may be a target for therapeutic intervention. Using molecular docking, we examined how these compounds bound to ADCY2. Cancer is treated with chemotherapy drugs; however, these drugs frequently have serious side effects. The current study aims to computationally assess the anticancer potential of natural glycosides, such as oleandrin. We used Phyre to evaluate the quality of the protein model after modeling the structure of adenylyl cyclase. For the binding affinity analysis, the Molecular Operating Environment (MOE) program was utilized. The ligand used to dock with the ADCY2 molecule was oleandrin. Oleandrin exhibited a strong binding affinity towards the ADCY2 target molecule, as demonstrated by its binding energy of -97.7513 kcal/mol. The anticancer potential of oleandrin is indicated by its strong binding affinity for the adenylyl cyclase protein target. The findings of this study suggest that oleandrin may have been used in cancer treatment as an ADCY2 inhibitor. This research would contribute to the development of novel anti-cancer drugs, expanding the range of available cancer treatments.