Component of Cannabis, Cannabidiol, as a Possible Drug against the Cytotoxicity of Aβ(31–35) and Aβ(25–35) Peptides: An Investigation by Molecular Dynamics and Well-Tempered Metadynamics Simulations

Abstract In this work cannabidiol (CBD) was investigated as a possible drug against the cytotoxicity of Aβ(31–35) and Aβ(25–35) peptides with the help of atomistic molecular dynamics (MD) and well-tempered metadynamics simulations. Four interrelated mechanisms of possible actions of CBD are proposed from our computations. This implies that one mechanism can be a cause or/and a consequence of another. CBD is able to decrease the aggregation of peptides at certain concentrations of compounds in water. This particular action is more