Computational Prediction of Binding Affinity between Psychotropic Drugs and Neural Cytoskeleton Elements

Microtubules form cell cytoskeleton and are involved in important cell functions, possibly in the consciousness process. To test this last hypothesis we simulated with structural bioinformatics tools the binding affinity between Microtubules and three different psychotropic drugs, namely heroin, cocaine and LSD. We aim to identify possible interactions between Microtubules and consciousness-altering drugs, and to study how these interactions may be the origin of different biophysical behaviours in relationship to conformational changes. The study highlights that the drugs bind Microtubules differently with respect to the control ligand, taxol, which has no involvement in the consciousness process. Moreover, the study shows that psychoactive ligands behave differently in Microtubules with respect to its component Tubulin, confirming previous studies that hypothesize the functional importance of the Microtubule conformation.