Publication: Synthesis, in silico studies and cytotoxicity evaluation of novel 1,3,4-oxadiazole derivatives designed as potential mPGES-1 inhibitors
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Date
2020-07-06
Authors
KÜÇÜKGÜZEL, İLKAY
Journal Title
Journal ISSN
Volume Title
Publisher
MARMARA UNIV
Abstract
A 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.
Description
Keywords
1,3,4-Oxadiazoles, thioethers, mPGES-1 inhibition, COX-1/2 inhibition, anticancer activity, molecular docking, ADME prediction, PROSTAGLANDIN-E SYNTHASE-1, 5-MEMBERED HETEROCYCLIC THIONES, BIOLOGICAL EVALUATION, MOLECULAR DOCKING, ESSENTIAL OIL, CARVACROL, COX-2, CYCLOOXYGENASE-2, IDENTIFICATION, BIOSYNTHESIS