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Synthesis, in silico studies and cytotoxicity evaluation of novel 1,3,4-oxadiazole derivatives designed as potential mPGES-1 inhibitors

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dc.contributor.authorKÜÇÜKGÜZEL, İLKAY
dc.contributor.authorsErensoy, Gizem; Ding, Kai; Zhan, Chang-Guo; Elmezayen, Ammar; Yelekci, Kemal; Duracik, Merve; Ozakpinar, Ozlem Bingol; Kucukguzel, Ilkay
dc.date.accessioned2022-03-14T09:20:26Z
dc.date.available2022-03-14T09:20:26Z
dc.date.issued2020-07-06
dc.description.abstractA series of new 1,3,4-oxadizole derivatives containing thioether group, has been synthesized to investigate their mPGES-1 inhibitory activities. The synthesized compounds were also evaluated for their anticancer and COX-1/2 inhibitory activities. All compounds were checked for their purity using TLC and HPLC analyses. The melting points, elemental analysis, FT-IR, H-1-/C-13-NMR and LR-MS data were utilized for structural characterization. The most potent derivative was 2-[5-{[2-methyl-5-(propan-2-yl)phenoxy]methyl}-1,3,4-oxadiazol-2-yl)sulphanyl]-1-(phenyl)ethan-1-one 3a, which showed inhibitory activity against mPGES-1 with an IC50 of 4.95 mu M. Docking studies with mPGES-1 and COX-1/2 enzymes revealed their affinity and potential binding mechanism for the tested compounds.
dc.identifier.doi10.35333/jrp.2020.187
dc.identifier.issn2630-6344
dc.identifier.urihttps://hdl.handle.net/11424/242988
dc.identifier.wosWOS:000551828000001
dc.language.isoeng
dc.publisherMARMARA UNIV
dc.relation.ispartofJOURNAL OF RESEARCH IN PHARMACY
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject1,3,4-Oxadiazoles
dc.subjectthioethers
dc.subjectmPGES-1 inhibition
dc.subjectCOX-1/2 inhibition
dc.subjectanticancer activity
dc.subjectmolecular docking
dc.subjectADME prediction
dc.subjectPROSTAGLANDIN-E SYNTHASE-1
dc.subject5-MEMBERED HETEROCYCLIC THIONES
dc.subjectBIOLOGICAL EVALUATION
dc.subjectMOLECULAR DOCKING
dc.subjectESSENTIAL OIL
dc.subjectCARVACROL
dc.subjectCOX-2
dc.subjectCYCLOOXYGENASE-2
dc.subjectIDENTIFICATION
dc.subjectBIOSYNTHESIS
dc.titleSynthesis, in silico studies and cytotoxicity evaluation of novel 1,3,4-oxadiazole derivatives designed as potential mPGES-1 inhibitors
dc.typearticle
dspace.entity.typePublication
local.avesis.idc88cbae6-c98a-4da6-91af-983342bd2d80
local.import.packageSS16
local.indexed.atWOS
local.indexed.atSCOPUS
local.indexed.atTRDIZIN
local.journal.numberofpages16
oaire.citation.endPage451
oaire.citation.issue4
oaire.citation.startPage436
oaire.citation.titleJOURNAL OF RESEARCH IN PHARMACY
oaire.citation.volume24
relation.isAuthorOfPublication39266c2c-11fd-48a6-8455-d3ea2f2956ed
relation.isAuthorOfPublication.latestForDiscovery39266c2c-11fd-48a6-8455-d3ea2f2956ed

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