Molecular docking and molecular dynamics simulation studies of triterpenes from Vernonia patula with the cannabinoid type 1 receptor

Siraj, Md Afjalus and Rahman, Md. Sajjadur and Tan, Ghee T. and Seidel, Veronique (2021) Molecular docking and molecular dynamics simulation studies of triterpenes from Vernonia patula with the cannabinoid type 1 receptor. International Journal of Molecular Sciences, 22 (7). 3595. ISSN 1422-0067

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    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.

    ORCID iDs

    Siraj, Md Afjalus, Rahman, Md. Sajjadur, Tan, Ghee T. and Seidel, Veronique ORCID logoORCID: https://orcid.org/0000-0003-3880-5261;