THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
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. T...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Universidade Federal de Viçosa (UFV)
2020-06-01
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| Series: | The Journal of Engineering and Exact Sciences |
| Subjects: | |
| Online Access: | https://periodicos.ufv.br/jcec/article/view/9937 |
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| Summary: | 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
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| ISSN: | 2527-1075 |