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In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2

Year 2023, Volume: 27 Issue: 5, 2124 - 2134, 28.06.2025

Necla Kulabaş

Abstract

Studies on the development of safe anti-inflammatory agents targeting the inhibition of the mPGES-1 enzyme responsible for PGE2 production are increasing day by day. Moreover, selective inhibition of the mPGES-1 enzyme which modulates the tumor microenvironment and inhibits tumor growth, making the mPGES-1 enzyme one of the important macromolecular targets in cancer therapy. The aim of our study was to develop selective mPGES-1 inhibitors and to determine their in silico mPGES-1 enzyme inhibition potential. In this study, the binding affinities of 14 novel designed 5-benzylidene-2-(arylsulfonylhydrazono)thiazolidine-4-one derivatives were investigated against mPGES-1 and COX-2 enzymes by computer-aided molecular modeling studies. Among the designed compounds 1-14, it was presented with in silico data that compound 8-14, which does not interact with the active site of the COX-2 enzyme, exhibited selective binding with mPGES-1 enzyme. Moreover, compounds 10-13 have been suggested as selective mPGES-1 inhibitors with a better in silico binding energy than the first discovered mPGES-1 inhibitor MK886. Finally, ADMET profiles of compounds 1-14 were calculated. None of these compounds violated the Lipinski and Veber rules.

Keywords

4-Thiazolidinone mPGES-1 COX-2 in silico ADMET

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There are 49 citations in total.

Details

Primary Language English
Subjects Pharmaceutical Chemistry
Journal Section Articles
Authors

Necla Kulabaş 0000-0003-2273-5094

Publication Date June 28, 2025
Published in Issue Year 2023 Volume: 27 Issue: 5

Cite

APA Kulabaş, N. (2025). In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2. Journal of Research in Pharmacy, 27(5), 2124-2134.
AMA Kulabaş N. In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2. J. Res. Pharm. July 2025;27(5):2124-2134.
Chicago Kulabaş, Necla. “In Silico Investigation of Novel 5-Benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-Ones As Potential Inhibitors of MPGES-1 and COX-2”. Journal of Research in Pharmacy 27, no. 5 (July 2025): 2124-34.
EndNote Kulabaş N (July 1, 2025) In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2. Journal of Research in Pharmacy 27 5 2124–2134.
IEEE N. Kulabaş, “In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2”, J. Res. Pharm., vol. 27, no. 5, pp. 2124–2134, 2025.
ISNAD Kulabaş, Necla. “In Silico Investigation of Novel 5-Benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-Ones As Potential Inhibitors of MPGES-1 and COX-2”. Journal of Research in Pharmacy 27/5 (July 2025), 2124-2134.
JAMA Kulabaş N. In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2. J. Res. Pharm. 2025;27:2124–2134.
MLA Kulabaş, Necla. “In Silico Investigation of Novel 5-Benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-Ones As Potential Inhibitors of MPGES-1 and COX-2”. Journal of Research in Pharmacy, vol. 27, no. 5, 2025, pp. 2124-3.
Vancouver Kulabaş N. In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2. J. Res. Pharm. 2025;27(5):2124-3.