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

Detalhes bibliográficos
Autor(a) principal: Babatunde, Olasupo Sabitu Babatunde
Data de Publicação: 2020
Outros Autores: Uzairu, Adamu, Shallangwa, Gideon Adamu, Uba, Sani
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Revista de Engenharia Química e Química
Texto Completo: https://periodicos.ufv.br/jcec/article/view/9937
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, ?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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spelling THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTSSerotonin; antipsychotic; QSAR; Descriptors; ModelA 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 Universidade Federal de Viçosa - UFV2020-06-17info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/993710.18540/jcecvl6iss2pp0107-0128The Journal of Engineering and Exact Sciences; Vol. 6 No. 2 (2020); 0107-0128The Journal of Engineering and Exact Sciences; Vol. 6 Núm. 2 (2020); 0107-0128The Journal of Engineering and Exact Sciences; v. 6 n. 2 (2020); 0107-01282527-1075reponame:Revista de Engenharia Química e Químicainstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/9937/5685Copyright (c) 2020 The Journal of Engineering and Exact Sciencesinfo:eu-repo/semantics/openAccessBabatunde, Olasupo Sabitu BabatundeUzairu, Adamu Shallangwa, Gideon AdamuUba, Sani 2021-02-23T20:11:24Zoai:ojs.periodicos.ufv.br:article/9937Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/indexONGhttps://periodicos.ufv.br/jcec/oaijcec.journal@ufv.br||req2@ufv.br2446-94162446-9416opendoar:2021-02-23T20:11:24Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)false
dc.title.none.fl_str_mv THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
title THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
spellingShingle THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
Babatunde, Olasupo Sabitu Babatunde
Serotonin; antipsychotic; QSAR; Descriptors; Model
title_short 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_sort THEORETICAL AND INSILCO PHARMACOKINETIC INVESTIGATIONS ON SOME PHENYL PIPERIDINE DERIVATIVES AS NOVEL ANTIDEPRESSANT AGENTS
author Babatunde, Olasupo Sabitu Babatunde
author_facet Babatunde, Olasupo Sabitu Babatunde
Uzairu, Adamu
Shallangwa, Gideon Adamu
Uba, Sani
author_role author
author2 Uzairu, Adamu
Shallangwa, Gideon Adamu
Uba, Sani
author2_role author
author
author
dc.contributor.author.fl_str_mv Babatunde, Olasupo Sabitu Babatunde
Uzairu, Adamu
Shallangwa, Gideon Adamu
Uba, Sani
dc.subject.por.fl_str_mv Serotonin; antipsychotic; QSAR; Descriptors; Model
topic Serotonin; antipsychotic; QSAR; Descriptors; Model
description 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
publishDate 2020
dc.date.none.fl_str_mv 2020-06-17
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://periodicos.ufv.br/jcec/article/view/9937
10.18540/jcecvl6iss2pp0107-0128
url https://periodicos.ufv.br/jcec/article/view/9937
identifier_str_mv 10.18540/jcecvl6iss2pp0107-0128
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://periodicos.ufv.br/jcec/article/view/9937/5685
dc.rights.driver.fl_str_mv Copyright (c) 2020 The Journal of Engineering and Exact Sciences
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2020 The Journal of Engineering and Exact Sciences
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
publisher.none.fl_str_mv Universidade Federal de Viçosa - UFV
dc.source.none.fl_str_mv The Journal of Engineering and Exact Sciences; Vol. 6 No. 2 (2020); 0107-0128
The Journal of Engineering and Exact Sciences; Vol. 6 Núm. 2 (2020); 0107-0128
The Journal of Engineering and Exact Sciences; v. 6 n. 2 (2020); 0107-0128
2527-1075
reponame:Revista de Engenharia Química e Química
instname:Universidade Federal de Viçosa (UFV)
instacron:UFV
instname_str Universidade Federal de Viçosa (UFV)
instacron_str UFV
institution UFV
reponame_str Revista de Engenharia Química e Química
collection Revista de Engenharia Química e Química
repository.name.fl_str_mv Revista de Engenharia Química e Química - Universidade Federal de Viçosa (UFV)
repository.mail.fl_str_mv jcec.journal@ufv.br||req2@ufv.br
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