Identification of Potent Natural Resource Small Molecule Inhibitor to Control Vibrio cholera by Targeting Its Outer Membrane Protein U: An In Silico Approach

Vibrio cholerae causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in V. cholerae and has already been recognized as a critical component of pat...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Abdul Rahaman, Abdulraheem Ali Almalki, Misbahuddin M. Rafeeq, Omar Akhtar, Farah Anjum, Mutaib M. Mashraqi, Ziaullah M. Sain, Ahmad Alzamami, Varish Ahmad, Xin-An Zeng, Qazi Mohammad Sajid Jamal
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	<i>Vibrio cholerae</i> cholera OmpU natural compounds molecular dynamics vHTS Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/da84611c6cc64074bfc66c8bd3f2e064
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:da84611c6cc64074bfc66c8bd3f2e064
record_format	dspace
spelling	oai:doaj.org-article:da84611c6cc64074bfc66c8bd3f2e0642021-11-11T18:30:37ZIdentification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach10.3390/molecules262165171420-3049https://doaj.org/article/da84611c6cc64074bfc66c8bd3f2e0642021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6517https://doaj.org/toc/1420-3049<i>Vibrio cholerae</i> causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in <i>V. cholerae</i> and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic <i>V. cholerae</i> in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds—ZINC06494587, ZINC85510056, and ZINC95910434—that bind strongly to OmpU, with binding affinity values of −8.92, −8.12, and −8.78 kcal/mol, which were higher than the control ligand (−7.0 kcal/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.Abdul RahamanAbdulraheem Ali AlmalkiMisbahuddin M. RafeeqOmar AkhtarFarah AnjumMutaib M. MashraqiZiaullah M. SainAhmad AlzamamiVarish AhmadXin-An ZengQazi Mohammad Sajid JamalMDPI AGarticle<i>Vibrio cholerae</i>choleraOmpUnatural compoundsmolecular dynamicsvHTSOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6517, p 6517 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	<i>Vibrio cholerae</i> cholera OmpU natural compounds molecular dynamics vHTS Organic chemistry QD241-441
spellingShingle	<i>Vibrio cholerae</i> cholera OmpU natural compounds molecular dynamics vHTS Organic chemistry QD241-441 Abdul Rahaman Abdulraheem Ali Almalki Misbahuddin M. Rafeeq Omar Akhtar Farah Anjum Mutaib M. Mashraqi Ziaullah M. Sain Ahmad Alzamami Varish Ahmad Xin-An Zeng Qazi Mohammad Sajid Jamal Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
description	<i>Vibrio cholerae</i> causes the diarrheal disease cholera which affects millions of people globally. The outer membrane protein U (OmpU) is the outer membrane protein that is most prevalent in <i>V. cholerae</i> and has already been recognized as a critical component of pathogenicity involved in host cell contact and as being necessary for the survival of pathogenic <i>V. cholerae</i> in the host body. Computational approaches were used in this study to screen a total of 37,709 natural compounds from the traditional Chinese medicine (TCM) database against the active site of OmpU. Following a sequential screening of the TCM database, we report three lead compounds—ZINC06494587, ZINC85510056, and ZINC95910434—that bind strongly to OmpU, with binding affinity values of −8.92, −8.12, and −8.78 kcal/mol, which were higher than the control ligand (−7.0 kcal/mol). To optimize the interaction, several 100 ns molecular dynamics simulations were performed, and the resulting complexes were shown to be stable in their vicinity. Additionally, these compounds were predicted to have good drug-like properties based on physicochemical properties and ADMET assessments. This study suggests that further research be conducted on these compounds to determine their potential use as cholera disease treatment.
format	article
author	Abdul Rahaman Abdulraheem Ali Almalki Misbahuddin M. Rafeeq Omar Akhtar Farah Anjum Mutaib M. Mashraqi Ziaullah M. Sain Ahmad Alzamami Varish Ahmad Xin-An Zeng Qazi Mohammad Sajid Jamal
author_facet	Abdul Rahaman Abdulraheem Ali Almalki Misbahuddin M. Rafeeq Omar Akhtar Farah Anjum Mutaib M. Mashraqi Ziaullah M. Sain Ahmad Alzamami Varish Ahmad Xin-An Zeng Qazi Mohammad Sajid Jamal
author_sort	Abdul Rahaman
title	Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
title_short	Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
title_full	Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
title_fullStr	Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
title_full_unstemmed	Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach
title_sort	identification of potent natural resource small molecule inhibitor to control <i>vibrio cholera</i> by targeting its outer membrane protein u: an in silico approach
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/da84611c6cc64074bfc66c8bd3f2e064
work_keys_str_mv	AT abdulrahaman identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT abdulraheemalialmalki identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT misbahuddinmrafeeq identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT omarakhtar identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT farahanjum identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT mutaibmmashraqi identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT ziaullahmsain identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT ahmadalzamami identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT varishahmad identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT xinanzeng identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach AT qazimohammadsajidjamal identificationofpotentnaturalresourcesmallmoleculeinhibitortocontrolivibriocholeraibytargetingitsoutermembraneproteinuaninsilicoapproach
_version_	1718431853479723008

Identification of Potent Natural Resource Small Molecule Inhibitor to Control <i>Vibrio cholera</i> by Targeting Its Outer Membrane Protein U: An In Silico Approach

Ejemplares similares