Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA

Elvan Üstün; Neslihan Şahin

doi:10.17776/csj.901540

EN

Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA

Abstract

Thioredoxin which is induced by thioredoxin reductase causes the proliferation of cancerous cells and metastasis due to its effects on cell growth, besides its regulatory effects on the amount of reactive oxygen species. One of the procedures recently used in cancer treatment is thioredoxin reductase inhibition. Different types of bioactivities of NHC and metal-NHC complexes have been studied and anti-cancer is one of these activities. In addition to in-vitro anticancer activity, molecular docking methods are also one of the important methods used in drug design. This method achieves foresight about future studies and the mechanisms that are difficult to analyze experimentally. In this study, previously synthesized and characterized [1-(2-methyl-2-propenyl)-3-(4-methylbenzyl) benzimidazolium]+ (1a) and [1-(2-methyl-2-propenyl)-3-(4-isopropylbenzyl) benzimidazolium]+ (1b) molecules and their Ag(I)-NHC complexes (2a and 2b) were investigated using molecular docking method for thioredoxin reductase. In addition, the interaction of these molecules with DNA was evaluated. 2b has the best binding energy of -8.95 kcal/mol with the region that comprised Ile10, Phe254, Ala38, Val41 of thioredoxin reductase. Also, ligands interacted with Cyt11, Gua10, Cyt9, and Thy8 while complexes interacted with Ade5, Ade6, Thy7, and Thy8 part of DNA.

Keywords

References

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Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Elvan Üstün ^*
0000-0002-0587-7261
Türkiye

Neslihan Şahin
0000-0003-1498-4170
Türkiye

Publication Date

September 24, 2021

Submission Date

March 23, 2021

Acceptance Date

September 6, 2021

Published in Issue

Year 1970 Volume: 42 Number: 3

DOI

https://doi.org/10.17776/csj.901540

IZ

https://izlik.org/JA83JT48TX

Cite

RIS / Bibtex

APA

Üstün, E., & Şahin, N. (2021). Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA. Cumhuriyet Science Journal, 42(3), 656-662. https://doi.org/10.17776/csj.901540

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Biologically Active Benzimidazole Hybrids as Cancer Therapeutics: Recent Advances

Pharmaceuticals

https://doi.org/10.3390/ph18101454

Öz

Molecular docking studies of N-Heterocyclic Carbene molecules with Thioredoxin Reductase and DNA

Abstract

Keywords

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Molecular Docking and Drug-likeness Prediction of New Potent Tubulin Colchicine Binding Site Inhibitors for Potential Antitumor Drug

Biologically Active Benzimidazole Hybrids as Cancer Therapeutics: Recent Advances