Resumen de Molecular dynamics simulations of CBD and THC with a DPPC / DPPG monolayer membrane: Comparative study with morphine and lidocaine (8 pages)
G.R. Vargas, J.A. González, G. Espinosa
In recent years, the discussion about using marijuana to treat some specific diseases has been the reason for several studies to determine how Cannabis could affect or benefit the human body, such as chronic pain. However, the legal status of marijuana in different parts of the world remains a problem when conducting experiments for academic purposes. Therefore, computational algorithms based on molecular dynamics are a useful tool to study the changes in the physical properties of membranes in the presence of external agents. We used equilibrium molecular dynamics to study the interactions of a DPPC/DPPG monolayer membrane with CBD and THC. These two molecules are the two main components of Cannabis that cause pharmacological effects and we compared their independent interactions with those of morphine and lidocaine, which are drugs with well-known anesthetic properties. We also used the umbrella sampling method to determine the variations of the potential of mean forces as every single drug crosses the membrane, and thus, we obtained an approximation of the free energy of 57 kJ·mol^(−1) for CBD and 5 kJ·mol^(−1) for THC; these values are reported for the first time using molecular dynamics.
