Molecular docking analysis of seagrass (Enhalus acoroides) phytochemical compounds as an antidiabetic

Yayuk Fatmawati, Sophi Sandrina, Richca Nur Aina, E. Narulita
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Abstract

Enhalus acoroides have potential to inhibit the α-glucosidase enzyme and as an antidiabetic drug. Twenty-seven phytochemical compounds of seagrass (E. acoroides) were analyzed by molecular docking method. All possible candidatecompounds predicted ADME pharmacokinetic properties using the swissADME website. A molecular docking analysis was carried out using the PyRx 0.8 Autodock Vina software. Furthermore, the interaction analysis between molecules was carried out using PyMOL software and the Discovery Studio Visualizer BIOVIA.There were 17 of the27 compounds which had the best potency as oral antidiabeticdrug candidates. The validation results showed that all ligands had aroot mean score deviation(RMSD) value <2Å with the best value of 0.0. The binding affinity with the strongest bond value was -9.2 (kcal/mol) on the NAMPT bond with tannin, while the weakest value was 40.01 at 3l4y (α-glucosidase) with 3-methyl. The 2h6d receptor can bind to all ligands, and the α-glucosidase receptor can bind to two test ligands.The docking method used in this study was valid, and the phytochemical compounds of seagrass have the potential to be an alternative to antidiabetic drugs.
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海草(Enhalus acoroides)抗糖尿病植物化合物的分子对接分析
豚草具有抑制α-葡萄糖苷酶活性和抗糖尿病作用。采用分子对接法对海草(E. acoroides) 27种植物化学成分进行了分析。所有可能的候选化合物都可以通过swissADME网站预测ADME的药代动力学性质。采用PyRx 0.8 Autodock Vina软件进行分子对接分析。此外,使用PyMOL软件和Discovery Studio Visualizer BIOVIA进行分子间的相互作用分析。27个化合物中有17个具有最佳的口服抗糖尿病候选药物。验证结果表明,所有配体的根平均评分偏差(RMSD)值均<2Å,最佳值为0.0。NAMPT与单宁的结合亲和力最强,为-9.2 (kcal/mol),与3-甲基的结合亲和力最低,为40.01 (α-葡萄糖苷酶)。2h6d受体可与所有配体结合,α-葡萄糖苷酶受体可与两种测试配体结合。本研究采用的对接方法是有效的,海草的植物化学成分具有替代降糖药的潜力。
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