Repository logo
 
Publication

Recent advances of DprE1 inhibitors against mycobacterium tuberculosis: computational analysis of physicochemical and ADMET properties

2022-11Journal article Open access
Simple item page
dc.contributor.authorAmado, Patrícia
dc.contributor.authorWoodley, Christopher
dc.contributor.authorLurdes S. Cristiano, M.
dc.contributor.authorO’Neill, Paul M.
dc.date.accessioned2023-01-24T17:50:58Z
dc.date.available2023-01-24T17:50:58Z
dc.date.issued2022-11
dc.description.abstractD e cap renylp ho sp ho ryl-beta-D-rib os e 2 '-epimerase (DprE1) is a critical flavoenzyme in Mycobacterium tuberculosis, catalyzing a vital step in the production of lipoarabinomannan and arabinogalactan, both of which are essential for cell wall biosynthesis. Due to its periplasmic localization, DprE1 is a susceptible target, and several compounds with diverse scaffolds have been discovered that inhibit this enzyme, covalently or noncovalently. We evaluated a total of similar to 1519 DprE1 inhibitors disclosed in the literature from 2009 to April 2022 by performing an in-depth analysis of physicochemical descriptors and absorption, distribution, metabolism, excretion, and toxicity (ADMET), to gain new insights into these properties in DprE1 inhibitors. Several molecular properties that should facilitate the design and optimization of future DprE1 inhibitors are described, allowing for the development of improved analogues targeting M. tuberculosis.pt_PT
dc.description.sponsorshipLA/P/0101/2020
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.doi10.1021/acsomega.2c05307pt_PT
dc.identifier.issn2470-1343
dc.identifier.urihttp://hdl.handle.net/10400.1/18918
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.relationA Chemical Proteomics Approach to Defining the Mechanism of Artemisinin Action and Resistance in PfK13 Resistant parasites
dc.relationA Chemical Proteomics Approach to Defining the Mechanism of Artemisinin Action and Resistance in PfK13 Resistant parasites
dc.relationAlgarve Centre for Marine Sciences
dc.relationAlgarve Centre for Marine Sciences
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectAssay interference compoundspt_PT
dc.subjectDrug discoverypt_PT
dc.subjectBenzothiazione derivativespt_PT
dc.subjectIn-silicopt_PT
dc.subjectAntimycobacterial activitypt_PT
dc.subjectAntitubercular evaluationpt_PT
dc.subjectNoncovalent inhibitorspt_PT
dc.subjectBiological evaluationpt_PT
dc.subjectCompounds painspt_PT
dc.subjectSmall-moleculept_PT
dc.titleRecent advances of DprE1 inhibitors against mycobacterium tuberculosis: computational analysis of physicochemical and ADMET propertiespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleA Chemical Proteomics Approach to Defining the Mechanism of Artemisinin Action and Resistance in PfK13 Resistant parasites
oaire.awardTitleA Chemical Proteomics Approach to Defining the Mechanism of Artemisinin Action and Resistance in PfK13 Resistant parasites
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardTitleAlgarve Centre for Marine Sciences
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F130407%2F2017/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//COVID%2FBD%2F152392%2F2022/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F04326%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F04326%2F2020/PT
oaire.citation.endPage40681pt_PT
oaire.citation.issue45pt_PT
oaire.citation.startPage40659pt_PT
oaire.citation.titleACS Omegapt_PT
oaire.citation.volume7pt_PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameMenalha Amado
person.familyNameCristiano
person.givenNamePatrícia Sofia
person.givenNameMaria de Lurdes
person.identifier.ciencia-id8617-A360-B70A
person.identifier.ciencia-idE411-6006-5A01
person.identifier.orcid0000-0002-7307-9210
person.identifier.orcid0000-0002-9447-2855
person.identifier.ridG-2345-2012
person.identifier.scopus-author-id9238724800
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication5b28f1eb-1d56-4094-8242-2d1163618e5f
relation.isAuthorOfPublicationb16751a6-748e-44b0-9c59-058cbd5b2cc3
relation.isAuthorOfPublication.latestForDiscoveryb16751a6-748e-44b0-9c59-058cbd5b2cc3
relation.isProjectOfPublication5358320e-020a-450c-b91e-969453711e3f
relation.isProjectOfPublication2c67f8b8-1679-4b90-aeef-b4973d5886f1
relation.isProjectOfPublicationfafa76a6-2cd2-4a6d-a3c9-772f34d3b91f
relation.isProjectOfPublication15f91d45-e070-47d8-b6b8-efd4de31d9a8
relation.isProjectOfPublication.latestForDiscoveryfafa76a6-2cd2-4a6d-a3c9-772f34d3b91f

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Recent Advances of DprE1 Inhibitors against Mycobacterium.pdf
Size:
8.06 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
3.46 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

CCM2-Artigos (em revistas ou actas indexadas)