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

  • 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

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; R2Train= 0.8572, R 2adj = 0.8274, R2Test = 0.678, Q2cv (LOO) = 0.7664, Ꭓ2= 0.0036, r2m (LOO)= 0.694 and Delta r2m (LOO)= 0.0051). Also, the estimated Chi-squared (Ꭓ2= 0.0036), Root-mean squared error (RMSE= 0.168) and and

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Publicado
2020-06-17
Como Citar
BABATUNDE, O. S. B.; UZAIRU, A.; SHALLANGWA, G. A.; UBA, S. THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS. The Journal of Engineering and Exact Sciences, v. 6, n. 2, p. 0107-0128, 17 jun. 2020.
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General Articles