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

被引:3
|
作者
Fatmawati, Yayuk [1 ]
Sandrina, Sophi [1 ]
Aina, Richca Nur [1 ]
Narulita, Erlia [1 ,2 ]
机构
[1] Univ Jember, Dept Biol Educ, Jember, East Java, Indonesia
[2] Univ Jember, Ctr Dev Adv Sci & Technol, Jember 68121, East Java, Indonesia
来源
JOURNAL OF BIOLOGICAL RESEARCH-BOLLETTINO DELLA SOCIETA ITALIANA DI BIOLOGIA SPERIMENTALE | 2022年 / 95卷 / 01期
关键词
Diabetes mellitus; molecular docking; phytochemicals; seagrass;
D O I
10.4081/jbr.2022.10224
中图分类号
Q [生物科学];
学科分类号
07 ; 0710 ; 09 ;
摘要
Enhalus acoroides have potential to inhibit the alpha-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 <2 angstrom 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 (alpha-glucosidase) with 3-methyl. The 2h6d receptor can bind to all ligands, and the alpha-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.
引用
收藏
页数:9
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