QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE
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 |
DOI: | 10.18540/jcecvl5iss5pp0482-0493 |
Texto Completo: | https://periodicos.ufv.br/jcec/article/view/8751 |
Resumo: | In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. Eight types of molecular descriptors were used to find out the relation between antipeptic ulcer (APU) activity and structural properties. Relevant molecular descriptors were selected by Genetic Function Algorithms (GFA). The best model obtained was given a distinct validated, good and robust statistical parameters which include; square correlation coefficient R2 value of (0.9989), adjusted determination coefficient, R2adj value of (0.9984), Leave one out cross validation determination coefficient Q2 value of (0.9948) and external validation as predicted determination coefficient R2 value of(0.8409). Molecular docking analysis find out that, the best lead-compound with the higher negative value score of (-8.5 kcal/mol) were formed hydrophobic interaction and H-bonding with amino acid residue between the inhibitors compounds with their respective receptor. |
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oai_identifier_str |
oai:ojs.periodicos.ufv.br:article/8751 |
network_acronym_str |
UFV-6 |
network_name_str |
The Journal of Engineering and Exact Sciences |
spelling |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASEQSARMolecular DockingDFT, GFAUlcer1E9Y hydrolaseIn order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. Eight types of molecular descriptors were used to find out the relation between antipeptic ulcer (APU) activity and structural properties. Relevant molecular descriptors were selected by Genetic Function Algorithms (GFA). The best model obtained was given a distinct validated, good and robust statistical parameters which include; square correlation coefficient R2 value of (0.9989), adjusted determination coefficient, R2adj value of (0.9984), Leave one out cross validation determination coefficient Q2 value of (0.9948) and external validation as predicted determination coefficient R2 value of(0.8409). Molecular docking analysis find out that, the best lead-compound with the higher negative value score of (-8.5 kcal/mol) were formed hydrophobic interaction and H-bonding with amino acid residue between the inhibitors compounds with their respective receptor. Universidade Federal de Viçosa - UFV2019-12-20info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://periodicos.ufv.br/jcec/article/view/875110.18540/jcecvl5iss5pp0482-0493The Journal of Engineering and Exact Sciences; Vol. 5 No. 5 (2019); 0482-0493The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 5 (2019); 0482-0493The Journal of Engineering and Exact Sciences; v. 5 n. 5 (2019); 0482-04932527-1075reponame:The Journal of Engineering and Exact Sciencesinstname:Universidade Federal de Viçosa (UFV)instacron:UFVenghttps://periodicos.ufv.br/jcec/article/view/8751/5217Ibrahim, Ibrahim TijjaniUzairu, AdamuSagagi, Balarabeinfo:eu-repo/semantics/openAccess2020-02-28T12:32:11Zoai:ojs.periodicos.ufv.br:article/8751Revistahttp://www.seer.ufv.br/seer/rbeq2/index.php/req2/oai2527-10752527-1075opendoar:2020-02-28T12:32:11The Journal of Engineering and Exact Sciences - Universidade Federal de Viçosa (UFV)false |
dc.title.none.fl_str_mv |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
title |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
spellingShingle |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE Ibrahim, Ibrahim Tijjani QSAR Molecular Docking DFT, GFA Ulcer 1E9Y hydrolase Ibrahim, Ibrahim Tijjani QSAR Molecular Docking DFT, GFA Ulcer 1E9Y hydrolase |
title_short |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
title_full |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
title_fullStr |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
title_full_unstemmed |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
title_sort |
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE |
author |
Ibrahim, Ibrahim Tijjani |
author_facet |
Ibrahim, Ibrahim Tijjani Ibrahim, Ibrahim Tijjani Uzairu, Adamu Sagagi, Balarabe Uzairu, Adamu Sagagi, Balarabe |
author_role |
author |
author2 |
Uzairu, Adamu Sagagi, Balarabe |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Ibrahim, Ibrahim Tijjani Uzairu, Adamu Sagagi, Balarabe |
dc.subject.por.fl_str_mv |
QSAR Molecular Docking DFT, GFA Ulcer 1E9Y hydrolase |
topic |
QSAR Molecular Docking DFT, GFA Ulcer 1E9Y hydrolase |
description |
In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. Eight types of molecular descriptors were used to find out the relation between antipeptic ulcer (APU) activity and structural properties. Relevant molecular descriptors were selected by Genetic Function Algorithms (GFA). The best model obtained was given a distinct validated, good and robust statistical parameters which include; square correlation coefficient R2 value of (0.9989), adjusted determination coefficient, R2adj value of (0.9984), Leave one out cross validation determination coefficient Q2 value of (0.9948) and external validation as predicted determination coefficient R2 value of(0.8409). Molecular docking analysis find out that, the best lead-compound with the higher negative value score of (-8.5 kcal/mol) were formed hydrophobic interaction and H-bonding with amino acid residue between the inhibitors compounds with their respective receptor. |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-12-20 |
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/8751 10.18540/jcecvl5iss5pp0482-0493 |
url |
https://periodicos.ufv.br/jcec/article/view/8751 |
identifier_str_mv |
10.18540/jcecvl5iss5pp0482-0493 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://periodicos.ufv.br/jcec/article/view/8751/5217 |
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. 5 (2019); 0482-0493 The Journal of Engineering and Exact Sciences; Vol. 5 Núm. 5 (2019); 0482-0493 The Journal of Engineering and Exact Sciences; v. 5 n. 5 (2019); 0482-0493 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_ |
1822180720629514240 |
dc.identifier.doi.none.fl_str_mv |
10.18540/jcecvl5iss5pp0482-0493 |