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Molecules 2017, 22(9), 1507;

COX Inhibition Profile and Molecular Docking Studies of Some 2-(Trimethoxyphenyl)-Thiazoles

Faculty of Pharmacy, “Iuliu Hatieganu” University of Medicine and Pharmacy, 8 Victor Babes St, Cluj–Napoca 400012, Romania
Institute of Chemistry Timisoara of Romanian Academy, 24 M. Viteazul Ave., Timisoara 300223, Romania
Faculty of Medicine, “Iuliu Hatieganu” University of Medicine and Pharmacy, 8 Victor Babes St, Cluj–Napoca 400012, Romania
Authors to whom correspondence should be addressed.
Received: 24 August 2017 / Revised: 4 September 2017 / Accepted: 6 September 2017 / Published: 9 September 2017
(This article belongs to the Special Issue Anti-inflammatory Agents)
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Non-steroidal anti-inflammatory drugs (NSAIDs) are commonly used therapeutic agents that exhibit frequent and sometimes severe adverse effects, including gastrointestinal ulcerations and cardiovascular disorders. In an effort to obtain safer NSAIDs, we assessed the direct cyclooxygenase (COX) inhibition activity and we investigated the potential COX binding mode of some previously reported 2-(trimethoxyphenyl)-thiazoles. The in vitro COX inhibition assays were performed against ovine COX-1 and human recombinant COX-2. Molecular docking studies were performed to explain the possible interactions between the inhibitors and both COX isoforms binding pockets. Four of the tested compounds proved to be good inhibitors of both COX isoforms, but only compound A3 showed a good COX-2 selectivity index, similar to meloxicam. The plausible binding mode of compound A3 revealed hydrogen bond interactions with binding site key residues including Arg120, Tyr355, Ser530, Met522 and Trp387, whereas hydrophobic contacts were detected with Leu352, Val349, Leu359, Phe518, Gly526, and Ala527. Computationally predicted pharmacokinetic profile revealed A3 as lead candidate. The present data prove that the investigated compounds inhibit COX and thus confirm the previously reported in vivo anti-inflammatory screening results suggesting that A3 is a suitable candidate for further development as a NSAID. View Full-Text
Keywords: 2-(trimethoxyphenyl)-thiazoles; selective COX-2 inhibition; NSAIDs; molecular docking 2-(trimethoxyphenyl)-thiazoles; selective COX-2 inhibition; NSAIDs; molecular docking

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Oniga, S.D.; Pacureanu, L.; Stoica, C.I.; Palage, M.D.; Crăciun, A.; Rusu, L.R.; Crisan, E.-L.; Araniciu, C. COX Inhibition Profile and Molecular Docking Studies of Some 2-(Trimethoxyphenyl)-Thiazoles. Molecules 2017, 22, 1507.

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