TY - JOUR AU - Babatunde, Olasupo Sabitu Babatunde AU - Uzairu, Adamu AU - Shallangwa, Gideon Adamu AU - Uba, Sani PY - 2020/06/17 Y2 - 2024/03/28 TI - THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS JF - The Journal of Engineering and Exact Sciences JA - J. Eng. Exact Sci. VL - 6 IS - 2 SE - General Articles DO - 10.18540/jcecvl6iss2pp0107-0128 UR - https://periodicos.ufv.br/jcec/article/view/9937 SP - 0107-0128 AB - <p>A theoretical bioinformatic investigation was carried out on some Inhibitors of serotonin transporter (SERT) of Phenyl piperidine derivatives using Density Functional Theory (DFT/B<sub>3</sub>LYP/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; R<sup>2</sup><sub>Train</sub>= 0.8572, R<sup> 2</sup><sub>adj</sub> = 0.8274, R<sup>2</sup><sub>Test </sub>= 0.678, Q<sup>2</sup><sub>cv</sub> (LOO) = 0.7664, ?<sup>2</sup>= 0.0036, r<sup>2</sup><sub>m </sub>(LOO)= 0.694 and Delta r<sup>2</sup><sub>m </sub>(LOO)= 0.0051). Also, the estimated Chi-squared (?<sup>2</sup>= 0.0036), Root-mean squared error (RMSE= 0.168) and <em>and </em></p> ER -