https://doi.org/10.4081/jbr.2022.10224
Molecular docking analysis of seagrass (Enhalus acoroides) phytochemical compounds as an antidiabetic
Submitted: October 19, 2021
Accepted: January 27, 2022
Published: February 2, 2022
Accepted: January 27, 2022
Abstract Views: 2012
PDF: 637
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All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.
Authors
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 candidate compounds predicted ADME pharmacokinetic properties using the swiss ADME 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 the 27 compounds which had the best potency as oral antidiabetic drug 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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How to Cite
Fatmawati, Y., Sandrina, S., Nur Aina, R., & Narulita, E. (2022). Molecular docking analysis of seagrass (<em>Enhalus acoroides</em>) phytochemical compounds as an antidiabetic. Journal of Biological Research - Bollettino Della Società Italiana Di Biologia Sperimentale, 95(1). https://doi.org/10.4081/jbr.2022.10224
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