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Identification of some novel amide conjugates as potent and gastric sparing anti-inflammatory agents: In vitro, in vivo, in silico studies and drug safety evaluation

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dc.contributor.authorKULABAŞ, NECLA
dc.contributor.authorDANIŞ, ÖZKAN
dc.contributor.authorOGAN, AYŞE
dc.contributor.authorERDEM, SAFİYE
dc.contributor.authorKÜÇÜKGÜZEL, İLKAY
dc.contributor.authorsKULABAŞ N., Set İ., Aktay G., GÜRSOY Ş., DANIŞ Ö., OGAN A., Sağ Erdem S., Erzincan P., Helvacıoğlu S., Hamitoğlu M., et al.
dc.date.accessioned2023-04-24T11:20:22Z
dc.date.available2023-04-24T11:20:22Z
dc.date.issued2023-08-05
dc.description.abstractToday, usage of NSAIDs (nonsteroidal anti-inflammatory drugs) is very common. However, it has been proven by many studies that NSAIDs with free carboxylic acid group damage the GI (gastrointestinal) system. Our aim was to mask the acidic groups of NSAIDs to prevent or reduce their side effects while preserving their pharmacological effects. In this study, new amide derivatives of known NSAIDs, compounds 11–20, were synthesized to investigate their analgesic and anti-inflammatory effects using in vivo models. While compound 11 showed the most remarkable anti-inflammatory activity by 60.9% inhibition value at 200 mg/kg dose, compounds 11, 12, 15 and 18 had almost the same analgesic activity to that of acetylsalicylic acid (100 mg/kg) and flurbiprofen (100 mg/kg). In addition, all test compounds used at high dose (200 mg/kg, p.o) did not show any acute toxicity. COX-1 and COX-2 inhibition properties of all compounds were measured by biochemical methods and the interaction of the most active compounds with COX enzymes is elucidated by computer-assisted virtual screening methods. It was determined by in vitro enzyme inhibition studies that compound 11 and 13, synthesized from selective COX-1 inhibitors dexketoprofen and flurbiprofen, are selective COX-2 inhibitors. Moreover, compounds 11–13 were found to be non-mutagenic according to the mutagenicity assay using Salmonella TA98 and TA100 strains with and without metabolic activation. Finally, the prediction of ADMET profile and drug-likeness properties of compounds 11–20 were examined and the obtained results were evaluated.
dc.identifier.citationKULABAŞ N., Set İ., Aktay G., GÜRSOY Ş., DANIŞ Ö., OGAN A., Sağ Erdem S., Erzincan P., Helvacıoğlu S., Hamitoğlu M., et al., "Identification of some novel amide conjugates as potent and gastric sparing anti-inflammatory agents: In vitro, in vivo, in silico studies and drug safety evaluation", Journal of Molecular Structure, cilt.1285, 2023
dc.identifier.doi10.1016/j.molstruc.2023.135521
dc.identifier.issn0022-2860
dc.identifier.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85152143267&origin=inward
dc.identifier.urihttps://hdl.handle.net/11424/288894
dc.identifier.volume1285
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Structure
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectKimya
dc.subjectAnalitik Kimya
dc.subjectBiyokimya
dc.subjectBiyoinorganik Kimya
dc.subjectFizikokimya
dc.subjectSpektroskopi
dc.subjectİnorganik Kimya
dc.subjectTemel Bilimler
dc.subjectChemistry
dc.subjectAnalytical Chemistry
dc.subjectBiochemistry
dc.subjectBioinorganic Chemistry
dc.subjectPhysical Chemistry
dc.subjectSpectroscopy
dc.subjectInorganic Chemistry
dc.subjectNatural Sciences
dc.subjectTemel Bilimler (SCI)
dc.subjectKİMYA, İNORGANİK VE NÜKLEER
dc.subjectKİMYA, ANALİTİK
dc.subjectSPEKTROSKOPİ
dc.subjectKİMYA, ORGANİK
dc.subjectNatural Sciences (SCI)
dc.subjectCHEMISTRY
dc.subjectCHEMISTRY, INORGANIC & NUCLEAR
dc.subjectCHEMISTRY, ANALYTICAL
dc.subjectSPECTROSCOPY
dc.subjectCHEMISTRY, ORGANIC
dc.subjectFizik Bilimleri
dc.subjectOrganik Kimya
dc.subjectİnorganik kimya
dc.subjectPhysical Sciences
dc.subjectOrganic Chemistry
dc.subjectAnalgesic effect
dc.subjectAnti-inflammatory effect
dc.subjectCyclooxygenase (COX) inhibitors
dc.subjectMolecular modeling
dc.subjectNon-steroid anti-inflammatory drugs
dc.titleIdentification of some novel amide conjugates as potent and gastric sparing anti-inflammatory agents: In vitro, in vivo, in silico studies and drug safety evaluation
dc.typearticle
dspace.entity.typePublication
local.avesis.id8068ba83-4d99-4996-acc7-d72fd2954e27
local.indexed.atSCOPUS
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relation.isAuthorOfPublication.latestForDiscovery0ec36ba9-248d-4929-8d15-5f417ba3f523

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