1. Açık Erişim@BUU
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Please use this identifier to cite or link to this item: http://hdl.handle.net/11452/29513
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dc.contributor.authorKarabulut, Sedat-
dc.contributor.authorSizochenko, Natalia-
dc.contributor.authorLeszczynski, Jerzy-
dc.date.accessioned2022-11-21T08:48:34Z-
dc.date.available2022-11-21T08:48:34Z-
dc.date.issued2016-09-05-
dc.identifier.citationKarabulut, S. vd. (2016). "A DFT-based QSAR study on inhibition of human dihydrofolate reductase". Journal of Molecular Graphics and Modelling, 70, 23-29.en_US
dc.identifier.issn1093-3263-
dc.identifier.issn1873-4243-
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2016.09.005-
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S109332631630170X-
dc.identifier.urihttp://hdl.handle.net/11452/29513-
dc.description.abstractDiaminopyrimidine derivatives are frequently used as inhibitors of human dihydrofolate reductase, for example in treatment of patients whose immune system are affected by human immunodeficiency virus. Forty-seven dicyclic and tricyclic potential inhibitors of human dihydrofolate reductase were analyzed using the quantitative structure-activity analysis supported by DFT-based and DRAGON-based descriptors. The developed model yielded an RMSE deviation of 1.1 a correlation coefficient of 0.81. The prediction set was characterized by R-2 = 0.60 and RMSE = 3.59. Factors responsible for inhibition process were identified and discussed. The resulting model was validated via cross validation and Y-scrambling procedure. From the best model, we found several mass-related descriptors and Sanderson electronegativity-related descriptors that have the best correlations with the investigated inhibitory concentration. These descriptors reflect results from QSAR studies based on characteristics of human dihydrofolate reductase inhibitors.en_US
dc.description.sponsorshipNational Science Foundation (NSF) - HRD-0833178en_US
dc.description.sponsorshipNational Science Foundation: EPSCoR Grant - 362492-190200-01 \NSFEPS- 0903787en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.rightsAtıf Gayri Ticari Türetilemez 4.0 Uluslararasıtr_TR
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectBiochemistry & molecular biologyen_US
dc.subjectComputer scienceen_US
dc.subjectCrystallographyen_US
dc.subjectMathematical & computational biologyen_US
dc.subjectDihydrofolate reductaseen_US
dc.subjectDiaminopyrimidineen_US
dc.subjectDFTen_US
dc.subjectDescriptorsen_US
dc.subjectQSARen_US
dc.subjectQSARinsen_US
dc.subjectNeural-networksen_US
dc.subjectPneumocystis-cariniien_US
dc.subjectPotent inhibitorsen_US
dc.subjectDerivativesen_US
dc.subjectTriazinesen_US
dc.subjectAnalogsen_US
dc.subjectComplexen_US
dc.subjectFutureen_US
dc.subjectModelen_US
dc.subjectChemical bondsen_US
dc.subjectElectronegativityen_US
dc.subjectPatient treatmenten_US
dc.subjectVirusesen_US
dc.subjectComputational chemistryen_US
dc.subject.meshFolic Acid Antagonistsen_US
dc.subject.meshHumansen_US
dc.subject.meshInhibitory concentration 50en_US
dc.subject.meshModels, molecularen_US
dc.subject.meshPrincipal component analysisen_US
dc.subject.meshQuantitative structure-activity relationshipen_US
dc.subject.meshQuantum theoryen_US
dc.subject.meshStatic electricityen_US
dc.subject.meshTetrahydrofolate dehydrogenaseen_US
dc.subject.meshThermodynamicsen_US
dc.titleA DFT-based QSAR study on inhibition of human dihydrofolate reductaseen_US
dc.typeArticleen_US
dc.identifier.wos000390625700004tr_TR
dc.identifier.scopus2-s2.0-84987861862tr_TR
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergitr_TR
dc.contributor.departmentUludağ Üniversitesi/Tıp Fakültesi/Kadın Hastalıkları ve Doğum Anabilim Dalı.tr_TR
dc.contributor.orcid0000-0002-7558-8166tr_TR
dc.identifier.startpage23tr_TR
dc.identifier.endpage29tr_TR
dc.identifier.volume70tr_TR
dc.relation.journalJournal of Molecular Graphics and Modellingen_US
dc.contributor.buuauthorOrhan, Adnan-
dc.contributor.researcheridV-5292-2019tr_TR
dc.relation.collaborationYurt içitr_TR
dc.relation.collaborationYurt dışıtr_TR
dc.identifier.pubmed27649548tr_TR
dc.subject.wosBiochemical research methodsen_US
dc.subject.wosBiochemistry & molecular biologyen_US
dc.subject.wosComputer science, interdisciplinary applicationsen_US
dc.subject.wosCrystallographyen_US
dc.subject.wosMathematical & computational biologyen_US
dc.indexed.wosSCIEen_US
dc.indexed.scopusScopusen_US
dc.indexed.pubmedPubMeden_US
dc.wos.quartileQ3en_US
dc.wos.quartileQ4 (Biochemistry & molecular biology)en_US
dc.wos.quartileQ2 (Mathematical & computational biology)en_US
dc.contributor.scopusid56671094200tr_TR
dc.subject.scopusFolic Acid Antagonists; Dihydrofolate Reductase; Mycobacterium Tuberculosisen_US
dc.subject.emtree5 chloro 6 [[(2,5 dimethoxyphenyl)amino]methyl]quinazoline 2,4 diamineen_US
dc.subject.emtree5 chloro n 6 (2,5 dimethoxybenzyl)quinazoline 2,4,6 triamineen_US
dc.subject.emtree5 chloro n 6 (3,4,5 trimethoxybenzyl)quinazoline 2,4,6 triamineen_US
dc.subject.emtree5 ethoxyquinazoline 2,4 diamineen_US
dc.subject.emtree5 methoxyquinazoline 2,4 diamineen_US
dc.subject.emtree6 (10H phenothiazin 10 ylmethyl)pteridine 2,4 diamineen_US
dc.subject.emtree6 (10H phenoxazin 10 ylmethyl)pteridine 2,4 diamineen_US
dc.subject.emtree6 (2 methoxybenzyl) 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 (2 methylbenzyl) 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 (3 thienylmethyl) 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 (3,4 dichlorobenzyl) 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 (5H dibenzo[b,f]azepin 5 ylmethyl)pyrido[2,3 d]pyrimidine 2,4 diamineen_US
dc.subject.emtree6 (acridin 10(9H) ylmethyl)pteridine 2,4 diamineen_US
dc.subject.emtree6 ethyl 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 tert butyl 5,6,7,8 tetrahydroquinazoline 2,4 diamineen_US
dc.subject.emtree6 [[(3 chlorophenyl)(methyl)amino]methyl]pyrido[3,2 d]pyrimidine 2,4 diamineen_US
dc.subject.emtree6 [[(3,4 dichlorophenyl)(methyl)amino]methyl]pyrido[3,2 d]pyrimidine 2,4 diamineen_US
dc.subject.emtree6 [[(4 chlorophenyl)(methyl)amino]methyl]pyrido[3,2 d]pyrimidine 2,4 diamineen_US
dc.subject.emtree6 [[methyl(3,4,5 trimethoxyphenyl)amino]methyl]pyrido[3,2 d]pyrimidine 2,4 diamineen_US
dc.subject.emtree6,7 bis(3,4 dichlorobenzyl)pteridine 2,4 diamineen_US
dc.subject.emtree9 chlorobenzo[f]quinazoline 1,3 diamineen_US
dc.subject.emtree9 methoxybenzo[f]quinazoline 1,3 diamineen_US
dc.subject.emtreeDihydrofolate reductase inhibitoren_US
dc.subject.emtreePyrimidine derivativeen_US
dc.subject.emtreeUnclassified drugen_US
dc.subject.emtreeUnindexed drugen_US
dc.subject.emtreeDihydrofolate reductaseen_US
dc.subject.emtreeFolic acid antagonisten_US
dc.subject.emtreeArticleen_US
dc.subject.emtreeChemical structureen_US
dc.subject.emtreeDensity functional theoryen_US
dc.subject.emtreeElectrophilicityen_US
dc.subject.emtreeEnzyme active siteen_US
dc.subject.emtreeEnzyme inhibitionen_US
dc.subject.emtreeHumanen_US
dc.subject.emtreeInhibitory concentrationen_US
dc.subject.emtreeNucleophilicityen_US
dc.subject.emtreePriority journalen_US
dc.subject.emtreeQuantitative structure activity relationen_US
dc.subject.emtreeChemistryen_US
dc.subject.emtreeIC50en_US
dc.subject.emtreeMetabolismen_US
dc.subject.emtreeMolecular modelen_US
dc.subject.emtreePrincipal component analysisen_US
dc.subject.emtreeQuantum theoryen_US
dc.subject.emtreeStatic electricityen_US
dc.subject.emtreeThermodynamicsen_US
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