The impact of some metals, molecular docking and molecular dynamic calculations on glucose 6-phosphate dehydrogenase activity in<i> Capoeta</i><i> trutta</i> (Heckel, 1843) tissue

The first enzyme of the pentose phosphate metabolic pathway is glucose 6 -phosphate dehydrogenase (d -glucose6 -phosphate: NADP + oxidoreductase EC1.1.1.49; G6PD). G6PD has essential functions such as membrane lipid synthesis, ribose 5 -phosphate, and NADPH production. In this study, the G6PD enzyme was purified from kidney, liver, and gill tissues of Capoeta trutta, one of the dominant fish species in the Euphrates -Tigris River System, and the in vitro effects of some metals (Ag+, Cd2+, Cu2+, Fe2+, Ni2+, Pb2+ and Zn2+) on the enzyme activity were investigated. For this purpose, firstly, the G6PD enzyme was purified from tissues using a 2 ', 5 '-ADP Sepharose 4B affinity column. The purity of the enzyme was checked by the SDS-PAGE method and a single band was seen in the gel. After the purity of the enzyme was determined, the effects of metals on the enzyme activity were determined using the spectrophotometric method. As a result of the study, it was determined that the Ag+ ion was the most potent inhibitor for C. trutta gill, kidney, and liver G6PD enzymes. Lastly, calculations were made to examine the activity of the glucose 6 -phosphate dehydrogenase molecule against the G6PD enzymes. Afterwards, the interaction of the glucose 6 -phosphate dehydrogenase molecule with the protein (PDB ID: 5JYU and 2BH9) with the highest activity was calculated in the range of 0-100 ns. Finally, ADME/T calculation was made to predict the effects and reactions of glucose 6 -phosphate dehydrogenase molecule in human metabolism. This study explores the physiological functions and environmental sensitivities of G6PD in a dominant fish species, while also investigating its potential interactions and metabolic roles in humans. Understanding these aspects can contribute to environmental monitoring, fish health management, and even pharmaceutical development.

Journal

JOURNAL OF MOLECULAR LIQUIDS

Year

2024

Volume

399

ISSN

0167-7322

eISSN

1873-3166

DOI

10.1016/j.molliq.2024.124288

WoS UID

WOS:001204476700001