Inhibition effect of rhodanines containing benzene moieties on pentose phosphate pathway enzymes and molecular docking

Abstract

Recently, inhibition studies of pentose phosphate pathway (PPP) enzymes have come out as an encouraging approach for pharmacological intervention in a variety of disorders. For this purpose, the rhodanines (Ph-Rhs) containing different benzene moiety were obtained via a green synthetic approach over a one pot reaction. We tested their inhibition effect on PPP enzymes glucose-6-phosphate dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD). As a result of these studies, inhibition constant (Ki) of Ph-Rhs on PPP enzymes were found in the range of 6.57 ± 2.03 to 91.60 ± 9.25 μM for G6PD and 11.17 ± 3.01 to 64.51 ± 4.26 μM for 6PGD. Moreover, binding energies were calculated with docking studies as −5.234 and −5.071 kcal/mol for G6PD and 6PGD, respectively. © 2020