Molecular Docking Simulation of Antidiabetic Molecules of Libas (Spondias pinnata) Fruit and Prediction of their Pharmacokinetic Properties

Abstract

Abstract Diabetes mellitus is one of the chronic metabolic disorders which affects more than 16 million Filipinos. Proper education, medical intervention, and a good lifestyle can help control and manage this disease. Spondias pinnata is one of underutilized crops in the Philippines which is well-known for its satisfactory flavor and medicinal properties including its antidiabetic activity. A quest for natural and effective drug to manage diseases is a continuous work in progress. Drug discovery and design is a tedious and expensive process. Computer-aided drug design guides the design and makes the process more efficient and less costly. Molecular docking simulation was used to determine the potential antidiabetic compounds from the 48 reported compounds found in S. pinnata fruit. Seven compounds namely squalene (-9.1kcal/mol), rutin (-9kcal/mol), catechin(-8.7kcal/mol), quercetin (-8.5kcal/mol), tocopherol (-8.4kcal/mol), myricetin (-8.4kcal/mol), and ellagic acid (-8.3kcal/mol) showed comparable binding affinity with peroxisome proliferator-activated receptor gamma (PPARγ). Tocopherol and catechin showed good ADMET properties. Between the two compounds, catechin passed the four filters for drug-likeness. Thus, catechin can be a potential compound that can be used to develop antidiabetic drugs.