Advances in Medical, Pharmaceutical and Dental Research (Mar 2024)
Assessment of in silico antioxidant, anti-inflammatory, and antidiabetic activites of ximenia Americana L. Olacaceae
Abstract
Persistent hyperglycemia leading to oxidative stress and inflammatory response contributes to the pathology of diabetes. This study investigated the antioxidant, anti-inflammatory, and antidiabetic potential of Ximenia americana (XA) L. Olacaceae in silico exploring its possible mechanism of action. The study was carried out by molecular docking of the compounds present in XA with the antioxidant, anti-inflammatory, and antidiabetic targets followed by molecular dynamics simulation. Stigmasterol exhibited the lowest respective binding affinity and inhibition constant with xanthine oxidases (-8.7 kcal/mol and 4.13 ×10-1 µM), cytochrome p450 21A2 (-11.5 kcal/mol and 3.64 × 10-3 µM), myeloperoxidase (-10 kcal/mol and 4.59 × 10-2 µM), phospholipase A2 (-9.3 kcal/mol and 1.50 × 10-1 µM), inducible nitric oxide synthase (-10.8 kcal/mol and 1.19 × 10-2 µM), 11β hydroxy-steroid dehydrogenase 1 (-9.4 kcal/mol and 1.27×10-1 µM), and alpha-amylase (-9.6 kcal/mol and 1.27×10-1 µM) while 4,4-Dimethylcyclohex-2-en-1-ol showed the least BA (-7.6 kcal/mol) and Ki (2.65 µM) with interleukin associated kinase 4. Furthermore, the molecular dynamics simulation shows high residue displacements of up to 6.11, 3.69, 4.97, 5.24, 4.21, 4.41, 5.80, and 5.76 Å for xanthine oxidase, cytochrome p450 21A2, myeloperoxidase, phospholipase A2, inducible nitric oxide synthase, interleukin associated kinase 4, alpha-amylase, and 11β hydroxy-steroid dehydrogenase 1, respectively. Conclusively, stigmasterol and 4,4-Dimethylcyclohex-2-en-1-ol might be the key compounds involved in the antioxidant, anti-inflammatory, and antidiabetic activity of XA via inhibition of the enzymes involved in oxidative stress, inflammation, and diabetes. Received: 13 October 2023 Accepted: 20 February 2024 Published: 15 March 2024
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