dc.contributor.author | Özil, Musa | |
dc.contributor.author | Tuzcuoğlu, Özge | |
dc.contributor.author | Emirik, Mustafa | |
dc.contributor.author | Baltaş, Nimet | |
dc.date.accessioned | 2022-09-21T05:02:00Z | |
dc.date.available | 2022-09-21T05:02:00Z | |
dc.date.issued | 2021 | en_US |
dc.identifier.citation | Özil, M., Tuzcuoğlu, Ö., Emirik, M., & Baltaş, N. (2021). Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential. Archiv der Pharmazie, 354(12), e2100200. https://doi.org/10.1002/ardp.202100200 | en_US |
dc.identifier.issn | 0365-6233 | |
dc.identifier.issn | 1521-4184 | |
dc.identifier.uri | https://doi.org/10.1002/ardp.202100200 | |
dc.identifier.uri | https://hdl.handle.net/11436/6506 | |
dc.description.abstract | The synthesis, in silico molecular docking, and in vitro urease inhibition studies of a novel series of benzothiazole derivatives are reported. The title compounds in the two series, namely, 2-({5-[(benzothiazol-2-ylthio)methyl]-1,3,4-oxadiazol-2-yl}thio)-1-(4-substituted-phenyl)ethan-1-one and 2-(benzothiazol-2-ylthio)-1-(4-substituted-phenyl)ethan-1-one oxime, were synthesized by the reaction of benzo[d]thiazole-2-thiol with different kinds of intermediates in several steps using both conventional and microwave techniques. All compounds were found to have an excellent degree of urease-inhibitory potential ranging between 16.16 +/- 0.54 and 105.32 +/- 2.10 mu M when compared with the standard inhibitor acetohydroxamic acid with IC50 = 320.70 +/- 4.24 mu M. The structure-activity relationship was established in detail. The binding interactions of the compounds with the enzyme were confirmed through molecular docking. Further, 100 -ns molecular dynamics simulations were performed to investigate the stability and structural perturbations experienced by the most potent compound over the urease active site. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Wiley-V C Verlag GMBH | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Benzothiazole | en_US |
dc.subject | Molecular docking | en_US |
dc.subject | Molecular dynamics simulation | en_US |
dc.subject | Structure-activity relationship (SAR) | en_US |
dc.subject | Urease inhibition | en_US |
dc.title | Developing a scaffold for urease inhibition based on benzothiazoles: Synthesis, docking analysis, and therapeutic potential | en_US |
dc.type | article | en_US |
dc.contributor.department | RTEÜ, Fen - Edebiyat Fakültesi, Kimya Bölümü | en_US |
dc.identifier.doi | 10.1002/ardp.202100200 | en_US |
dc.identifier.volume | 354 | en_US |
dc.identifier.issue | 12 | en_US |
dc.identifier.startpage | e2100200 | en_US |
dc.relation.journal | Archiv der Pharmazie | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |