Abstrato

Theoretical study and molecular docking analysis of some inhibitors of dopamine transporter for the identification of potent antipsychotic therapeutic agents targeting schizophrenia mental disorder

Sabitu Babatunde Olasupo

Theoretical study and molecular docking analysis were performed on some Inhibitors of Dopamine Transporter as to develop a predictive and robust model as well as to elucidate binding mode and molecular interactions between the ligands (inhibitors) and the receptor targeting schizophrenia mental disorder as novel Antipsychotic agents. Density Functional Theory (DFT) approach was used to optimize the ligands at B3LYP/6-31G* at the ground state and Multi-linear regression of the genetic function approximation (MLR-GFA) method was employed in building Penta-parametric linear equation models. The best model with statistically significant parameters has squared correlation coefficient R2= 0.802, adjusted squared correlation coefficient R2adj = 0.767, Leave one out (LOO) cross validation coefficient (Q2) = 0.693, lack of fit score (LOF) = 0.406, R2Test = 0.77,