对接(动物)
生物信息学
基质金属蛋白酶
化学
臭色兰
分子动力学
立体化学
配体(生物化学)
受体
生物化学
生物物理学
计算生物学
生物
计算化学
植物
基因
医学
兽医学
杂草
作者
Nur Qamarina Hazian,Nur Ainun Mokhtar,Nurulbahiyah Ahmad Khairudin
出处
期刊:Journal of Research in Nanoscience and Nanotechnology
[Akademia Baru Publishing]
日期:2023-03-23
卷期号:7 (1): 1-6
摘要
The purpose of this study is to investigate the potential ligands of Chromolaena Odorata plants which contributes to the wound healing process. The ligands involved were phytol, ß-Caryophyllene, and 3,3-Dimethyl-1,2,4-cyclopentanetrione. This work addressed molecular docking simulations between the chosen ligands and Matrix Metalloproteinases (MMP) as the primary viral protein/receptor. The binding modes of the protein-ligand interactions were analysed. 9 poses of docking modes were obtained from the simulation. The ligand-receptor with the lowest interaction energy is the potential candidate for wound healing treatment. In summary, 3,3-Dimethyl-1,2,4-cyclopentanetrionehas been chosen to be the best docked complexes as it shows the lowest energy among the other ligands with value of -7.1 kcal/mol.
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