弗里德林
萜烯
化学
对接(动物)
分子动力学
立体化学
大麻素
分子模型
大麻素受体
受体
药理学
生物化学
计算化学
敌手
生物
三萜类
医学
护理部
作者
Md Afjalus Siraj,Mustafizur Rahman,Ghee Teng Tan,Véronique Seidel
摘要
A molecular docking approach was employed to evaluate the binding affinity of six triterpenes, namely epifriedelanol, friedelin, α-amyrin, α-amyrin acetate, β-amyrin acetate, and bauerenyl acetate, towards the cannabinoid type 1 receptor (CB1). Molecular docking studies showed that friedelin, α-amyrin, and epifriedelanol had the strongest binding affinity towards CB1. Molecular dynamics simulation studies revealed that friedelin and α-amyrin engaged in stable non-bonding interactions by binding to a pocket close to the active site on the surface of the CB1 target protein. The studied triterpenes showed a good capacity to penetrate the blood–brain barrier. These results help to provide some evidence to justify, at least in part, the previously reported antinociceptive and sedative properties of Vernonia patula.
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