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Exploring the Antibacterial and Enzyme Inhibitory Potential of Selected β-Carboline Derivatives: In Vitro and In Silico Insights

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Bibliographic Details
Title: Exploring the Antibacterial and Enzyme Inhibitory Potential of Selected β-Carboline Derivatives: In Vitro and In Silico Insights
Authors: Behiye Taşer, Pınar Güller, Hakan Özkan
Source: Volume: 9, Issue: 113-24
International Journal of Chemistry and Technology
Publisher Information: International Journal of Chemistry and Technology, 2025.
Publication Year: 2025
Subject Terms: 6-phosphogluconate dehydrogenase, Antibacterial, structure-activity relationship, glucose 6-phosphate dehydrogenase, molecular docking, Structural Biology, Yapısal Biyoloji
Description: β-Carboline derivatives have a wide range of biological effects such as antiviral, antitumor and antimalarial and are therefore important compounds for drug development. In this study, the effect of some β-carboline derivatives on glucose 6-phosphate dehydrogenase (G6PD), 6-phosphogluconate dehydrogenase (6PGD), and antibacterial activities were investigated. For this purpose, affinity chromatography was used to separate G6PD and 6PGD from human erythrocytes with a specific activity of 1.96 EU/ml protein and 4.569 EU/ml protein, respectively and then in vitro effects of compounds were assayed. It was found that only 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline, among the selected β-Carboline derivatives, inhibited G6PD with an IC50 value of 31.2 µM. It was determined that other derivatives did not have any effect on G6PD and 6PGD activities. Besides antibacterial effects of compounds were examined and compounds were found effective against Escherichia coli, Klebsiella pneumoniae, and Acinetobacter haemolyticus. Molecular docking study of isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline molecule to the hG6PD (6E08) receptor was performed and the estimated binding energy was determined as -6.97 kcal/mol. According to the results of antibacterial studies, compounds were docked into some specific proteins of microorganisms as well and possible interactions between receptors and derivatives were discussed.
Document Type: Article
File Description: application/pdf
ISSN: 2602-277X
DOI: 10.32571/ijct.1648820
Access URL: https://avesis.atauni.edu.tr/publication/details/b6b8e934-0d7d-411e-b93c-8f970351ae49/oai
https://dergipark.org.tr/tr/pub/ijct/issue/91819/1648820
Accession Number: edsair.doi.dedup.....7c9c19b58772e90fc5666271a4901b28
Database: OpenAIRE
Description
Abstract:β-Carboline derivatives have a wide range of biological effects such as antiviral, antitumor and antimalarial and are therefore important compounds for drug development. In this study, the effect of some β-carboline derivatives on glucose 6-phosphate dehydrogenase (G6PD), 6-phosphogluconate dehydrogenase (6PGD), and antibacterial activities were investigated. For this purpose, affinity chromatography was used to separate G6PD and 6PGD from human erythrocytes with a specific activity of 1.96 EU/ml protein and 4.569 EU/ml protein, respectively and then in vitro effects of compounds were assayed. It was found that only 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline, among the selected β-Carboline derivatives, inhibited G6PD with an IC50 value of 31.2 µM. It was determined that other derivatives did not have any effect on G6PD and 6PGD activities. Besides antibacterial effects of compounds were examined and compounds were found effective against Escherichia coli, Klebsiella pneumoniae, and Acinetobacter haemolyticus. Molecular docking study of isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline molecule to the hG6PD (6E08) receptor was performed and the estimated binding energy was determined as -6.97 kcal/mol. According to the results of antibacterial studies, compounds were docked into some specific proteins of microorganisms as well and possible interactions between receptors and derivatives were discussed.
ISSN:2602277X
DOI:10.32571/ijct.1648820