Open AccessTHEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
Author(s) -
Olasupo Sabitu Babatunde Babatunde,
Adamu Uzairu,
Gideon Adamu Shallangwa,
Gideon Adamu Shallangwa
Publication year - 2020
Publication title -
the journal of engineering and exact sciences
Language(s) - English
Resource type - Journals
ISSN - 2527-1075
DOI - 10.18540/jcecvl6iss2pp0107-0128
Subject(s) - loo , mean squared error , mathematics , density functional theory , chemistry , piperidine , computational chemistry , quantitative structure–activity relationship , stereochemistry , statistics
A theoretical bioinformatic investigation was carried out on some Inhibitors of serotonin transporter (SERT) of Phenyl piperidine derivatives using Density Functional Theory (DFT/B3LYP/6-31G*) at ground state with Spartan 14 V1.1.4 software in modeling the antipsychotic activity of the compounds. The molecular descriptors were computed using the PaDEL-Descriptor software 2.20 version. Penta-parametric Multi-linear regression models were developed using the MLR-GFA for selecting the most important descriptors. The statistical parameters for the best model are; R2Train= 0.8572, R 2adj = 0.8274, R2Test = 0.678, Q2cv (LOO) = 0.7664, 2= 0.0036, r2m (LOO)= 0.694 and Delta r2m (LOO)= 0.0051). Also, the estimated Chi-squared (2= 0.0036), Root-mean squared error (RMSE= 0.168) and and