THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS

Olasupo Sabitu Babatunde Babatunde; Adamu  Uzairu; Gideon Adamu Shallangwa; Sani  Uba

doi:10.18540/jcecvl6iss2pp0107-0128

Autores

Olasupo Sabitu Babatunde Babatunde National Agency for Food and Drug Administration and Control (NAFDAC), Nigeria https://orcid.org/0000-0003-1946-7404
Adamu Uzairu Department of Chemistry • City, State, Country: Zaria, Kaduna State, Nigeria
Gideon Adamu Shallangwa Department of Chemistry • City, State, Country: Zaria, Kaduna State, Nigeria https://orcid.org/0000-0002-0700-9898
Sani Uba Department of Chemistry • City, State, Country: Zaria, Kaduna State, Nigeria

DOI:

https://doi.org/10.18540/jcecvl6iss2pp0107-0128

Palavras-chave:

Serotonin; antipsychotic; QSAR; Descriptors; Model

Resumo

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; R²_Train= 0.8572, R²_adj = 0.8274, R²_Test= 0.678, Q²_cv (LOO) = 0.7664, ?²= 0.0036, r²_m(LOO)= 0.694 and Delta r²_m(LOO)= 0.0051). Also, the estimated Chi-squared (?²= 0.0036), Root-mean squared error (RMSE= 0.168) and and