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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| Format: | Article |
| Language: | English |
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Universidade Federal de Viçosa (UFV)
2020-06-01
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| Series: | The Journal of Engineering and Exact Sciences |
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| Online Access: | https://periodicos.ufv.br/jcec/article/view/9937 |
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| author | Olasupo Sabitu Babatunde Babatunde Adamu Uzairu Gideon Adamu Shallangwa Sani Uba |
| author_facet | Olasupo Sabitu Babatunde Babatunde Adamu Uzairu Gideon Adamu Shallangwa Sani Uba |
| author_sort | Olasupo Sabitu Babatunde Babatunde |
| collection | DOAJ |
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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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| format | Article |
| id | doaj-art-ef2e8a220414448a9ee9902e7e478c83 |
| institution | Kabale University |
| issn | 2527-1075 |
| language | English |
| publishDate | 2020-06-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj-art-ef2e8a220414448a9ee9902e7e478c832025-02-02T19:58:22ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752020-06-016210.18540/jcecvl6iss2pp0107-0128THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTSOlasupo Sabitu Babatunde Babatunde0Adamu Uzairu1Gideon Adamu Shallangwa2Sani Uba3National Agency for Food and Drug Administration and Control (NAFDAC), NigeriaDepartment of Chemistry • City, State, Country: Zaria, Kaduna State, NigeriaDepartment of Chemistry • City, State, Country: Zaria, Kaduna State, NigeriaDepartment of Chemistry • City, State, Country: Zaria, Kaduna State, Nigeria 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 https://periodicos.ufv.br/jcec/article/view/9937Serotonin; antipsychotic; QSAR; Descriptors; Model |
| spellingShingle | Olasupo Sabitu Babatunde Babatunde Adamu Uzairu Gideon Adamu Shallangwa Sani Uba THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS The Journal of Engineering and Exact Sciences Serotonin; antipsychotic; QSAR; Descriptors; Model |
| title | THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS |
| title_full | THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS |
| title_fullStr | THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS |
| title_full_unstemmed | THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS |
| title_short | THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS |
| title_sort | theoretical and insilco pharmacokinetic investigations on some phenyl piperidine derivatives as novel antidepressant agents |
| topic | Serotonin; antipsychotic; QSAR; Descriptors; Model |
| url | https://periodicos.ufv.br/jcec/article/view/9937 |
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