TY  - JOUR
T1  - In silico investigation of novel 5-benzylidene-2- (arylsulfonylhydrazono)thiazolidine-4-ones as potential inhibitors of mPGES-1 and COX-2
AU  - Kulabaş, Necla
PY  - 2025
DA  - July
JF  - Journal of Research in Pharmacy
JO  - J. Res. Pharm.
PB  - Marmara University
WT  - DergiPark
SN  - 2630-6344
SP  - 2124
EP  - 2134
VL  - 27
IS  - 5
LA  - en
AB  - 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.
KW  - 4-Thiazolidinone
KW  - mPGES-1
KW  - COX-2
KW  - in silico
KW  - ADMET
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UR  - https://dergipark.org.tr/en/pub/jrespharm/issue//1690638
L1  - https://dergipark.org.tr/en/download/article-file/4833720
ER  -