Dataset Information

Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor.

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.

SUBMITTER: Siraj MA

PROVIDER: S-EPMC8038099 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature

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Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from <i>Vernonia patula</i> with the Cannabinoid Type 1 Receptor.

Siraj Md Afjalus MA Rahman Md Sajjadur MS Tan Ghee T GT Seidel Veronique V

International journal of molecular sciences 20210330 7

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 ...[more]

PMID: 33808384

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Dataset Information

Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from Vernonia patula with the Cannabinoid Type 1 Receptor.

Publications

Molecular Docking and Molecular Dynamics Simulation Studies of Triterpenes from <i>Vernonia patula</i> with the Cannabinoid Type 1 Receptor.

Similar Datasets

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