INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | The Journal of Engineering and Exact Sciences |
Texto Completo: | https://periodicos.ufv.br/jcec/article/view/3850 |
Resumo: | Insulin modeling was performed on 28 C14-urea tetrandrine compounds as inhibitors of leukemic (HEL) cell lines using Quantitative Structure-Activity Relationship (QSAR) method. The structure of the inhibitors was correctly drawn, then geometrically optimized at Density Functional Theory (DFT) level (DFT / B3LYP / 6-31G *) with Spartan 14 V1.1.4. Also, molecular descriptors of the inhibitors were calculated with PaDEL calculator, and the results were partitioned into training and test set after data pretreatment. The training set was used to generate a model by employing genetic function approximation in choosing best descriptors to form the model. The validation parameters of the model include; R ^ 2 (train) at 0.8067, LOF 0.037 r ^ 2 (QCV) to 0.6378 R ^ 2 (test) 0.7629 of the CRP ^ 2 and the 0. 6990 Which have passed the acceptance criteria for a QSAR model worldwide. In addition, the model depicted four (4) descriptors, AATS4v, AATS5i, AATSC5i, and GATS5m with positive meanings signifying that increase in these descriptors will positively influence and increase the activity of the inhibitors. This study depicts a route in designing and synthesizing new C14-urea tetrandrine compounds with better inhibitory potentials. |
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The Journal of Engineering and Exact Sciences |
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INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINEQSARMean EffectValidationDescriptorsModelY-randomizationInsulin modeling was performed on 28 C14-urea tetrandrine compounds as inhibitors of leukemic (HEL) cell lines using Quantitative Structure-Activity Relationship (QSAR) method. The structure of the inhibitors was correctly drawn, then geometrically optimized at Density Functional Theory (DFT) level (DFT / B3LYP / 6-31G *) with Spartan 14 V1.1.4. Also, molecular descriptors of the inhibitors were calculated with PaDEL calculator, and the results were partitioned into training and test set after data pretreatment. The training set was used to generate a model by employing genetic function approximation in choosing best descriptors to form the model. The validation parameters of the model include; R ^ 2 (train) at 0.8067, LOF 0.037 r ^ 2 (QCV) to 0.6378 R ^ 2 (test) 0.7629 of the CRP ^ 2 and the 0. 6990 Which have passed the acceptance criteria for a QSAR model worldwide. In addition, the model depicted four (4) descriptors, AATS4v, AATS5i, AATSC5i, and GATS5m with positive meanings signifying that increase in these descriptors will positively influence and increase the activity of the inhibitors. This study depicts a route in designing and synthesizing new C14-urea tetrandrine compounds with better inhibitory potentials.Universidade Federal de Viçosa - UFV2019-03-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/385010.18540/jcecvl5iss1pp0063-0078The Journal of Engineering and Exact Sciences; Vol. 5 No. 1 (2019); 0063-0078The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 1 (2019); 0063-0078The Journal of Engineering and Exact Sciences; v. 5 n. 1 (2019); 0063-00782527-1075reponame:The Journal of Engineering and Exact Sciencesinstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/3850/3254Abdullahi, MustaphaShallangwa, Gideon A.Ali, TijjaniUzairu, Adamuinfo:eu-repo/semantics/openAccess2019-04-12T14:38:21Zoai:ojs.periodicos.ufv.br:article/3850Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/oai2527-10752527-1075opendoar:2019-04-12T14:38:21The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV)false |
dc.title.none.fl_str_mv |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
title |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
spellingShingle |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE Abdullahi, Mustapha QSAR Mean Effect Validation Descriptors Model Y-randomization |
title_short |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
title_full |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
title_fullStr |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
title_full_unstemmed |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
title_sort |
INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE |
author |
Abdullahi, Mustapha |
author_facet |
Abdullahi, Mustapha Shallangwa, Gideon A. Ali, Tijjani Uzairu, Adamu |
author_role |
author |
author2 |
Shallangwa, Gideon A. Ali, Tijjani Uzairu, Adamu |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Abdullahi, Mustapha Shallangwa, Gideon A. Ali, Tijjani Uzairu, Adamu |
dc.subject.por.fl_str_mv |
QSAR Mean Effect Validation Descriptors Model Y-randomization |
topic |
QSAR Mean Effect Validation Descriptors Model Y-randomization |
description |
Insulin modeling was performed on 28 C14-urea tetrandrine compounds as inhibitors of leukemic (HEL) cell lines using Quantitative Structure-Activity Relationship (QSAR) method. The structure of the inhibitors was correctly drawn, then geometrically optimized at Density Functional Theory (DFT) level (DFT / B3LYP / 6-31G *) with Spartan 14 V1.1.4. Also, molecular descriptors of the inhibitors were calculated with PaDEL calculator, and the results were partitioned into training and test set after data pretreatment. The training set was used to generate a model by employing genetic function approximation in choosing best descriptors to form the model. The validation parameters of the model include; R ^ 2 (train) at 0.8067, LOF 0.037 r ^ 2 (QCV) to 0.6378 R ^ 2 (test) 0.7629 of the CRP ^ 2 and the 0. 6990 Which have passed the acceptance criteria for a QSAR model worldwide. In addition, the model depicted four (4) descriptors, AATS4v, AATS5i, AATSC5i, and GATS5m with positive meanings signifying that increase in these descriptors will positively influence and increase the activity of the inhibitors. This study depicts a route in designing and synthesizing new C14-urea tetrandrine compounds with better inhibitory potentials. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-03-08 |
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/3850 10.18540/jcecvl5iss1pp0063-0078 |
url |
https://periodicos.ufv.br/jcec/article/view/3850 |
identifier_str_mv |
10.18540/jcecvl5iss1pp0063-0078 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://periodicos.ufv.br/jcec/article/view/3850/3254 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
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. 5 No. 1 (2019); 0063-0078 The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 1 (2019); 0063-0078 The Journal of Engineering and Exact Sciences; v. 5 n. 1 (2019); 0063-0078 2527-1075 reponame:The Journal of Engineering and Exact Sciences instname:Universidade Federal de Viçosa (UFV) instacron:UFV |
instname_str |
Universidade Federal de Viçosa (UFV) |
instacron_str |
UFV |
institution |
UFV |
reponame_str |
The Journal of Engineering and Exact Sciences |
collection |
The Journal of Engineering and Exact Sciences |
repository.name.fl_str_mv |
The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV) |
repository.mail.fl_str_mv |
|
_version_ |
1808845245158260736 |