靶向参与帕金森病的灵芝酸A——一项计算研究
Ganoderic Acid A targeting involved in Parkinson's disease-A computational study.
作者信息
Ahmad Faizan
机构信息
Department of Medical Elementology and Toxicology Jamia Hamdard University Delhi India.
出版信息
Aging Med (Milton). 2022 Dec 20;6(3):272-280. doi: 10.1002/agm2.12235. eCollection 2023 Sep.
OBJECTIVE
This study aims to find the most promising targeting LRRK2 involved in PD.
METHODS
First ADMET analysis was performed for five compounds followed by molecular docking of each compound. Then, we perform molecular dynamics simulation of all five compounds and finally MMGBSA of all five compounds.
RESULTS
Based on molecular dynamics and MMGBSA result we reach the conclusion that Ganoderic Acid A (GAA) is the most promising compound targeting LRRK2. Therefore, GAA needs further validation through in vitro and in vivo studies.
CONCLUSION
exhibits cytotoxic, hepatoprotective, antioxidative, anticancer, and antinociceptive activities. This study predicted that could even be used to treat neurological disorders like PD. This study suggest that the best-identified molecule against LRRK2 is GAA and it needs rigorous in vitro and in vivo validations.
目的
本研究旨在寻找针对帕金森病中涉及的富含亮氨酸重复激酶2（LRRK2）最具潜力的靶点。
方法
首先对五种化合物进行药物代谢及毒性预测（ADMET）分析，随后对每种化合物进行分子对接。然后，我们对所有五种化合物进行分子动力学模拟，最后进行所有五种化合物的分子力学广义Born表面面积法（MMGBSA）计算。
结果
基于分子动力学和MMGBSA的结果，我们得出结论，灵芝酸A（GAA）是针对LRRK2最具潜力的化合物。因此，GAA需要通过体外和体内研究进行进一步验证。
结论
表现出细胞毒性、肝脏保护、抗氧化、抗癌和抗伤害感受活性。本研究预测，其甚至可用于治疗帕金森病等神经疾病。本研究表明，针对LRRK2最具潜力的分子是GAA，它需要严格的体外和体内验证。
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