In Silico Analysis of the Potential of Mangifera Sumatrana as an Antidiabetic
Abstract
Diabetes is the most common endocrine disorder worldwide that causes heredity, radiation, other disorders, and pancreatic diseases. Various developed synthetic drugs and protein inhibitors treat diabetes, but they have side effects that are at risk of harming health. Alternative drugs from the plant are urgently necessary. Mangifera sumatrana is one of the potential candidates for antidiabetic therapy. This study used an in silico approach and aimed to determine bioactivity and pharmacokinetic properties of ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles, protein–protein interaction, and molecular dynamics. This assay used M. sumatrana compounds and target proteins related to diabetes, especially aldose reductase, alpha-glucosidase, and sodium-glucose co-transporter 2. The results showed that the compounds of M. sumatrana have bioactivity as anti-inflammatory, antioxidant, free radical scavenger, NO antagonist, and antidiabetic. The compounds conformed to several pharmacokinetic standards, and four were non-hepatotoxic. Compound (1S,2S,7R,16S,18S,20R)-11-Hydroxy-20-(hydroxymethyl)-16-methoxy-6,6,7,20-tetramethyl-10,18-bis(3-methyl-2-buten-1-yl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05.9]henicosa-4,9,11,14-tetraene-13,17-dione and gardenin E have lower binding affinity against aldose reductase and alpha-glucosidase. 4,7,7-trimethyl-3-oxobicyclo(2.2.1)heptane-1-carboxylic acid and 2-heptyl-5-methylisophthalic acid are predicted to be stable against potency, and four compounds of M. sumatrana – to have the potential as the best candidates for aldose reductase, alpha-glucosidase, and SGLT-2 inhibitors against diabetes. Information from this study can be the basis for developing plant-based drugs without side effects for people with diabetes on an industrial scale.
Keywords: Mangifera sumatrana, diabetes mellitus, molecular docking, plant-based inhibitors, protein-targeted drugs.
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