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

  • Int J Mol Sci. 2021 Mar 30;22(7):3595. doi: 10.3390/ijms22073595.
Md Afjalus Siraj  1 ,  Md Sajjadur Rahman  2 ,  Ghee T Tan  1 ,  Veronique Seidel  3
Affiliations
  • 1. Department of Pharmaceutical Sciences, Daniel K. Inouye College of Pharmacy, University of Hawaii at Hilo, Hilo, HI 96720, USA.
  • 2. Department of Chemistry and Biochemistry, South Dakota State University, Brookings, SD 57007, USA.
  • 3. Natural Products Research Laboratory, Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow G4 0RE, UK.
PMID: 33808384 DOI: 10.3390/ijms22073595
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.

Keywords
Vernonia patula; molecular docking; molecular dynamics; triterpenes.
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