In silico activity analysis of saponins and 2, 5-piperazinedione from marine organism against murine double minute-2 inhibitor and procaspase-3 activator

Abstract

Objective: Cancer is a disease that can occur because of apoptosis failure. One of the causes of apoptosis failure is the presence of MDM2 inhibiting the activity of p53 so procaspase-3 could not be activated to caspase-3. Currently, the treatment of cancer has been applied widely, but more effective treatment always needed because cancer has been mutated. One of the treatments is the search for natural resources that come from the sea. The pursuit of the bioactive compound from marine organisms is not straightforward because it takes a long time and costly. Methods: Therefore, in silico method is used. This study conducted a docking of bioactive compounds from saponin and 2, 5-Piperazinedione as the MDM2 inhibitor and procaspase-3 activator by using Auto Dock and Vina. Results: The results showed that 18-Oxotryprostatin A and Intercedenside A were the best bioactive compounds to serve as MDM2 Inhibitor and 6-Methoxyspirotryprostatin B and Frondoside A as a procaspase-3 activator due to their low binding energy. Conclusion: Most recommended bioactive compounds are those who have low binding energy, which is 18-Oxo-tryprostatin A with the value of -8, 6 kcal/mol and Intercedenside A with the value of -7, 0 kcal/mol.