In Silico Evaluation of Antidiabetic Activity and ADMET Prediction of Compounds from Musa acuminata Colla Peel

Abstract

Diabetes is a severe chronic disease that affects 422 million adults worldwide in 2014. It was the fifth leading cause of mortality in the Philippines in 2019. The primary cause of death of diabetic patients is due to cardiovascular disease. α-Glucosidase inhibitors (AGIs) are known for their cardiovascular benefits because they prevent the postprandial glucose level from increasing, which plays a significant role in the development of cardiovascular diseases. The synthesis of AGIs is complex and requires a lot of steps. Thus, there is a need to explore and discover AGIs especially from plants, which are known sources of bioactive compounds. Drug discovery entails a complex, costly, time-consuming, and risky process. Computer-aided drug discovery/ design (CADD) methods such as molecular docking and ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction have been developed to identify the promising compounds that will be tested in in vitro and in vivo experiments. This shortens the research process and helps reduce the expense and risk of failure for drug discovery. In this study, molecular docking was conducted to predict the α-glucosidase inhibitory activity of compounds from Musa acuminata Colla peel against human intestinal α-glucosidase. Out of 87 compounds, only 11 compounds were found to have better or comparable binding affinity with the standard, acarbose (–8.8 kcal/mol) – namely, sesamin (–9.8 kcal/mol), asarinin (–9.7 kcal/mol), quercetin- 7-rutinoside (–9.4 kcal/mol), kaempferol-3-rutinoside (–9.4 kcal/mol), (–)-epicatechin (–9.0 kcal/ mol), (+)-catechin (–8.9 kcal/mol), myricetin-3-rutinoside (–8.9 kcal/mol), quercetin (–8.9 kcal/ mol), kaempferol-3-rhamnoside-7-glucoside (–8.9 kcal/mol), stigmasterol (–8.9 kcal/mol), and β-sitosterol (-8.8 Kcal/mol). The prediction of ADMET properties and drug-likeness revealed how the best binding compounds may behave inside the body. Some of the compounds were found to be safe and have good absorption, distribution, metabolism, and excretion properties. They showed promising potentials that may lead to their development as drugs.