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Piperidine-based natural products targeting type IV pili antivirulence: a computational approach

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dc.contributor.authorSARIYAR AKBULUT, BERNA
dc.contributor.authorÖZBEK SARICA, PEMRA
dc.contributor.authorsOzcan A., Keskin O., Sariyar Akbulut B., Özbek Sarica P.
dc.date.accessioned2022-12-28T13:22:20Z
dc.date.available2022-12-28T13:22:20Z
dc.date.issued2023-03-01
dc.description.abstract© 2022 Elsevier Inc.Type IV (T4) pilus is among the virulence factors with a key role in serious bacterial diseases. Specifically, in Neisseria meningitidis and Pseudomonas aeruginosa, it determines pathogenicity and causes infection. Here, a computational approach has been pursued to find piperidine-based inhibitor molecules against the elongation ATPase of T4 pili in these two selected pathogens. Using the modeled structures of the PilF and PilB ATPases of N. meningitidis and P. aeruginosa, virtual library screening via molecular docking has returned inhibitor molecule candidates. The dynamics of the best three binders have further been investigated in detail via molecular dynamic simulations. Among these, ligands with COCONUT IDs CNP0030078 and CNP0051517 were found to have higher potential in the inhibition of ATPases based on molecular dynamic simulation analysis and biological activity information. The obtained results will guide future efforts in antivirulence drug development against T4 pili of N. meningitidis and P. aeruginosa.
dc.identifier.citationOzcan A., Keskin O., Sariyar Akbulut B., Özbek Sarica P., "Piperidine-based natural products targeting Type IV pili antivirulence: A computational approach", Journal of Molecular Graphics and Modelling, cilt.119, 2023
dc.identifier.doi10.1016/j.jmgm.2022.108382
dc.identifier.endpage11
dc.identifier.issn1093-3263
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/11424/284522
dc.identifier.volume119
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Graphics and Modelling
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectBilgisayar Bilimleri
dc.subjectBilgisayar Grafiği
dc.subjectKimya
dc.subjectFizikokimya
dc.subjectSpektroskopi
dc.subjectTemel Bilimler
dc.subjectMühendislik ve Teknoloji
dc.subjectComputer Sciences
dc.subjectComputer Graphics
dc.subjectChemistry
dc.subjectPhysical Chemistry
dc.subjectSpectroscopy
dc.subjectNatural Sciences
dc.subjectEngineering and Technology
dc.subjectMühendislik, Bilişim ve Teknoloji (ENG)
dc.subjectTemel Bilimler (SCI)
dc.subjectBilgisayar Bilimi
dc.subjectMalzeme Bilimi
dc.subjectBİLGİSAYAR BİLİMİ, İNTERDİSİPLİNER UYGULAMALAR
dc.subjectSPEKTROSKOPİ
dc.subjectKİMYA, FİZİKSEL
dc.subjectMALZEME BİLİMİ, ÇOKDİSİPLİNLİ
dc.subjectEngineering, Computing & Technology (ENG)
dc.subjectNatural Sciences (SCI)
dc.subjectCOMPUTER SCIENCE
dc.subjectMATERIALS SCIENCE
dc.subjectCHEMISTRY
dc.subjectCOMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS
dc.subjectSPECTROSCOPY
dc.subjectCHEMISTRY, PHYSICAL
dc.subjectMATERIALS SCIENCE, MULTIDISCIPLINARY
dc.subjectFizik Bilimleri
dc.subjectFiziksel ve Teorik Kimya
dc.subjectBilgisayar Grafikleri ve Bilgisayar Destekli Tasarım
dc.subjectMalzeme Kimyası
dc.subjectPhysical Sciences
dc.subjectPhysical and Theoretical Chemistry
dc.subjectComputer Graphics and Computer-Aided Design
dc.subjectMaterials Chemistry
dc.subjectAntivirulence
dc.subjectDrug discovery
dc.subjectMolecular docking
dc.subjectMolecular dynamics simulations
dc.subjectNatural product
dc.subjectPilB
dc.subjectPilF
dc.subjectPiperidine
dc.subjectType IV pili
dc.subjectVirtual library screening
dc.subjectDrug discovery
dc.subjectMolecular docking
dc.subjectMolecular dynamics simulations
dc.subjectNatural product
dc.subjectPilB
dc.subjectPilF
dc.subjectPiperidine
dc.subjectType IV pili
dc.subjectVirtual library screening
dc.titlePiperidine-based natural products targeting type IV pili antivirulence: a computational approach
dc.typearticle
dspace.entity.typePublication
local.avesis.idca380f93-a94d-4b89-8267-3ea48e8af1b2
local.indexed.atPUBMED
local.indexed.atSCOPUS
relation.isAuthorOfPublicationa9f127d3-8332-44dd-a532-34f3ef20bdb5
relation.isAuthorOfPublication23dff805-7adb-4a47-9412-24e5d1012e63
relation.isAuthorOfPublication.latestForDiscoverya9f127d3-8332-44dd-a532-34f3ef20bdb5

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