Abstract
The present study carried out GC-MS analysis, antioxidant, antidiabetic, and ADMET study of the crude ethanol extract (CRE), ethyl acetate (EAF), and aqueous (AQF) fractions of Diospyros mespiliformis (DM). Grandiflorenic (25.36%) and cis, cis-linoleic (27.13%) acids were the most abundant of the 59 and 40 compounds identified in the EAF and AQF, respectively. The EAF and CRE exhibited total antioxidant capacity of 77.78 ±0.01 ascorbic acid equivalent (mg AAE/g extract) and 60.20 ±0.01 mg AAE/g extract, respectively, significantly (p < 0.05) than the AQF (29.63 ±0.01 mg AAE/g extract). Furthermore, the EAF (38.27% ±2.44) exhibited a significantly (p < 0.05) higher percentage inhibition via the ferric thiocyanate assay than the CRE (17.45% ±2.18) and AQF (15.91% ±2.11). All the extracts showed significantly (p < 0.05) lower malondialdehyde concentrations than AA in the thiobarbituric acid assay. Additionally, the AQF exhibited a significantly higher percentage of H2O2 scavenging than the AA and EAF at 100 µg/ml. Diazoprogesterone (compound III) identified in the EAF exhibited the lowest respective binding affinity and inhibition constant, interacting with myeloperoxidase (-9 kcal/mol and 0.25 µM), xanthine oxidase (-9.9 kcal/mol and 0.05 µM), 11-β-hydroxysteroid dehydrogenase (-10 kcal/mol and 0.05µM), and sirtuin 6 (-10 kcal/mol and 0.05 µM). The molecular dynamics simulations showed residue fluctuations of the diazoprogesterone-docked complexes with the highest observed at Ser42 (5.14 Å), Cys1325 (8.96 Å), Ser281 (7.71 Å), and Leu78 (3.91 Å) for myeloperoxidase, xanthine oxidase, 11-β-hydroxysteroid dehydrogenase, and sirtuin 6, respectively compared to the undocked targets. Moreover, diazoprogesterone was predicted to possess good ADMET properties. Conclusively, DM possesses significant antioxidant and antidiabetic potential, containing compounds that might be a source of novel therapeutics against oxidative stress and diabetes.
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