Molecular modelling and activity analysis of mycobacterium tuberculosis DNA gyrase B ATPase active site

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dc.authorid0000-0001-6047-2796
dc.authorid0000-0002-5976-676X
dc.contributor.authorBerk, Barkın
dc.contributor.authorŞahin, Zafer
dc.date.accessioned10.07.201910:49:13
dc.date.accessioned2019-07-10T19:36:12Z
dc.date.available10.07.201910:49:14
dc.date.available2019-07-10T19:36:12Z
dc.date.issued2017
dc.departmentİstanbul Medipol Üniversitesi, Eczacılık Fakültesi, Eczacılık Meslek Bilimleri Bölümü, Farmasötik Kimya Ana Bilim Dalı
dc.description.abstractComputer-based algorithms and statistical techniques such as receiver operating characteristic (ROC) curves are increasingly used for the design of new ligands. X-ray crystallographic data and homology models allow examining the interactions between ligands and biomacromolecules using different algorithms and techniques. DNA gyrase enzyme inhibition is an alternative approach to clinical antimicrobial therapy for multi-drug resistant Mycobacterium tuberculosis (MT). In this study, different datasets were created by enriching 1,442,716 compounds using known DNA GyrB ATPase inhibiting molecules. HTVS was performed on a previously designed homology model of MT DNA GyrB ATPase active site and true-positive scores were verified using ROC curves. Furthermore, 11 molecules with high scores were tested for their activity and the compound with the 5-(4-aminophenoxy)-2-(3-aminophenyl)-2,3-dihydro-1H-isoindole-1,3-dione structure was found to have similar activities to standard novobiocin. Finally, molecular interaction field and distance/interaction probability analyses were performed on the pose to identify new probable active derivatives of this compound.
dc.description.sponsorshipSBAG-110S017en_US
dc.identifier.citationBerk, B. ve Şahin, Z. (2017). Molecular modelling and activity analysis of mycobacterium tuberculosis DNA gyrase B ATPase active site. Acta Pharmaceutica Sciencia, 55(1), 7-19. https://dx.doi.org/10.23893/1307-2080.APS.0551
dc.identifier.doi10.23893/1307-2080.APS.0551
dc.identifier.endpage19
dc.identifier.issn1307-2080
dc.identifier.issue1
dc.identifier.scopusqualityQ4
dc.identifier.startpage7
dc.identifier.urihttps://hdl.handle.net/20.500.12511/1095
dc.identifier.urihttps://dx.doi.org/10.23893/1307-2080.APS.0551
dc.identifier.volume55
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherUniversity of Istanbul
dc.relation.ispartofActa Pharmaceutica Scienciaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectDNA Gyrase B ATPase
dc.subjectDocking
dc.subjectHTVS
dc.subjectMycobacterium tuberculosis
dc.subjectROC Curves
dc.titleMolecular modelling and activity analysis of mycobacterium tuberculosis DNA gyrase B ATPase active site
dc.typeArticle

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