LAUSR

The pentose phosphate pathway (PPP), whose products are vital in biosynthetic events, is targeted in the treatment of many diseases such as cancer and malaria. The objective of this study was to identify new PPP inhibitors. The inhibition effects of methyl 4-amino benzoates on Glucose 6-phosphate dehydrogenase (G6PD) and 6-phosphogluconate dehydrogenase (6PGD) were analysed through in vitro experiments and molecular docking studies were used to estimate inhibition mechanisms. IC50 values of compounds were found between 100.8-430.8 μM for G6PD and 206-693.2 μM for 6PGD. Molecular docking analysis showed that compound 1 was found the most effective inhibitor against hG6PD and compound 4 had the highest inhibitory potency against h6PGD with the estimated binding energy of -6.71 and -7.61 kcal/mol, respectively. In conclusion, it was determined that in vitro and in silico outcomes of the study were highly correlated with each other. The structure of these benzoates may aid in the development of drugs that target the PPP. Methyl 4-amino benzoate derivatives were investigated as being hG6PD and 6PGD inhibitors. Interactions between compounds and enzymes were elucidated via molecular docking. Compound 1 had the highest inhibitory potency on hG6PD through both approaches. Compound 4 had the highest inhibitory potency on h6PGD through both approaches. These molecules can guide for drug design in treatments targeting G6PD and 6PGD. This article is protected by copyright. All rights reserved.