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

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dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authoridPoustforoosh, Alireza/0000-0001-7780-5008
dc.contributor.authorKirici, Muammer
dc.contributor.authorTuzun, Burak
dc.contributor.authorKirici, Mahinur
dc.contributor.authorAtamanalp, Muhammed
dc.contributor.authorPoustforoosh, Alireza
dc.contributor.authorBeydemir, Sukru
dc.contributor.authorTaysi, Mehmet Resit
dc.date.accessioned2024-10-26T18:10:53Z
dc.date.available2024-10-26T18:10:53Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe 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.
dc.identifier.doi10.1016/j.molliq.2024.124288
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-85186526236
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2024.124288
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30429
dc.identifier.volume399
dc.identifier.wosWOS:001204476700001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Liquids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCapoeta trutta
dc.subjectGlucose 6-phosphate dehydrogenase
dc.subjectInhibition
dc.subjectMolecular docking
dc.subjectMolecular dynamic
dc.titleThe impact of some metals, molecular docking and molecular dynamic calculations on glucose 6-phosphate dehydrogenase activity in Capoeta trutta (Heckel, 1843) tissue
dc.typeArticle

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