Screening of in vitro and in silico effect of Fluorophenylthiourea compounds on glucose 6-phosphate dehydrogenase and 6-phosphogluconate dehydrogenase enzymes

Inhibition studies of enzymes in the pentose phosphate pathway (PPP) have recently emerged as a promising technique for pharmacological intervention in several illnesses. Glucose 6-phosphate dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD) are the most important enzymes of the PPP. For this purpose, in the current study, we examined the effect of some fluorophenylthiourea on G6PD and 6PGD enzyme activity. These compounds exhibited moderate inhibitory activity against G6PD and 6PGD with K-I values ranging from 21.60 +/- 8.42 to 39.70 +/- 11.26 mu M, and 15.82 +/- 1.54 to 29.97 +/- 5.72 mu M, respectively. 2,6-difluorophenylthiourea displayed the most potent inhibitory effect for G6PD, and 2-fluorophenylthiourea demonstrated the most substantial inhibitory effect for 6PGD. Furthermore, the molecular docking analyses of the fluorophenylthioureas, competitive inhibitors, were performed to understand the binding interactions at the enzymes' binding site.

Dergi

JOURNAL OF MOLECULAR RECOGNITION

Yıl

2022

Cilt

35

Sayı

12

ISSN

0952-3499

eISSN

1099-1352

DOI

10.1002/jmr.2987

WoS UID

WOS:000851527100001