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- Title
Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor.
- Authors
Afjalus Siraj, Md; Rahman, Md. Sajjadur; Tan, Ghee T.; Seidel, Veronique; Pérahia, David
- Abstract
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.
- Subjects
MOLECULAR dynamics; MOLECULAR docking; CANNABINOID receptors; TRITERPENES; VERNONIA; BLOOD-brain barrier
- Publication
International Journal of Molecular Sciences, 2021, Vol 22, Issue 7, p3595
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms22073595