Marine brown algae (Sargassum wightii) derived 9-hydroxyhexadecanoic acid: A promising inhibitor of a-amylase and a-glucosidase with mechanistic insights from molecular docking and its non-target toxicity analysis

Jeopardized glucose hemostasis leads to cronic metaboic disorder like Diabetes mellitus and it is predicted to occur in >> 700 million people in the coming 20 years. Our study aims to isolate Palmitic acid (C16H32O3), 9-Hydroxyhexadecanoic acid metabolite from Sargassum wightii to inhibit alpha-amylase and alpha-glucosi-dase to reduce postprandial hyperglycemia and decline the risk of diabetes. High docking score of palmitic acid with both a-amylase and a-glucosidase is observed in in-silico molecular docking analysis, in compari-son to commercially available drug acarbose. The three hydrogen bond in palmitic acid interacts with the important amino acids like Arg195, Lys200 and Asp300 in Glide XP docking mode for alpha-amylase. For a-glucosidase, quantum-polarized ligand docking (QPLD) was used with similar three hydrogen bond inter-actions. Both docking studies showed significant binding interaction of palmitic acid with a-amylase (-5.66 and-5.14 (Kcal/mol)) and with a-glucosidase (-4.52 and -3.51(Kcal/mol)) with respect to the standard, acarbose docking score. The bioactive palmitic acid isolated from the brown alga, Sargassum wightii is already seen to inhibit digestive enzyme with non-target property in Artemia nauplii and zebra fish embryos. Further studies are required to investigate its role in in vivo antidiabetic effects due to its non-toxic and digestive enzyme inhibitory properties. It can be recommended in additional pharmaceutical studies to develop novel therapeutics to manage diabetes mellitus.(c) 2023 SAAB. Published by Elsevier B.V. All rights reserved.