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

Necla Kulabaş

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

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

References

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Details

Primary Language

English

Subjects

Pharmaceutical Chemistry

Journal Section

Research Article

Authors

Necla Kulabaş ^*
0000-0003-2273-5094
Türkiye

Publication Date

June 28, 2025

Submission Date

August 28, 2023

Acceptance Date

September 1, 2023

Published in Issue

Year 2023 Volume: 27 Number: 5

IZ

https://izlik.org/JA92NW95WS

Cite

RIS / Bibtex

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. https://izlik.org/JA92NW95WS

AMA

1.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):2124-2134. https://izlik.org/JA92NW95WS

Chicago

Kulabaş, Necla. 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): 2124-34. https://izlik.org/JA92NW95WS.

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

[1]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, July 2025, [Online]. Available: https://izlik.org/JA92NW95WS

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 1, 2025): 2124-2134. https://izlik.org/JA92NW95WS.

JAMA

1.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, July 2025, pp. 2124-3, https://izlik.org/JA92NW95WS.

Vancouver

1.Necla 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. [Internet]. 2025 Jul. 1;27(5):2124-3. Available from: https://izlik.org/JA92NW95WS