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Journals / Physics and Astronomy Reports / 2023 / Volume: 1 Issue: 2

A Theoretical Study: DNA Binding and ADMET Profile of Some Hydroxycinnamic Acids

Bilge Bıçak(Istanbul University, Faculty of Science, Department of Physics)0000-0003-1147-006X
Serda Kecel Gündüz(Istanbul University, Faculty of Science, Department of Physics)0000-0003-0973-8223
Pages
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Publication Date
2023-12-21
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

In this study, optimized structures, chemical stability, interactions with DNA and ADMET profiles of hydroxycinnamic acids (caffeic acid, ferulic acid, p-coumaric acid, and sinapic acid) were elucidated.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Phytochemicals are important compounds produced by plants that have various beneficial effects on human health.
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Key Findings & Data:These compounds are found in plant structures and are known to exhibit properties such as anticancer, antioxidant, and antiviral effects, making them valuable for medical studies as potential active ingredients for drugs.
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Conclusion & Impact:In this study, optimized structures, chemical stability, interactions with DNA and ADMET profiles of hydroxycinnamic acids (caffeic acid, ferulic acid, p-coumaric acid, and sinapic acid) were elucidated.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Molecular Docking · ADMET · Hydroxycinnamic acids

Abstract

Phytochemicals are important compounds produced by plants that have various beneficial effects on human health. These compounds are found in plant structures and are known to exhibit properties such as anticancer, antioxidant, and antiviral effects, making them valuable for medical studies as potential active ingredients for drugs. Phenolic compounds are compounds that have a protective effect in various disease classes such as cardiovascular diseases, cancer, and neurodegenerative diseases. Hydroxycinnamic acids are also phenolic compounds, and prominent groups of compounds include p-coumaric acid, caffeic acid, sinapic acid and ferulic acid. These compounds are known to have various therapeutic effects, from antioxidant to anticancer effects. DNA, one of the receptors used as a target in anticancer studies, is targeted by small molecules with therapeutic effect. Theoretically, an estimate of such interactions can be made at the atomic level with the molecular docking method. In addition, pharmacokinetic properties can be determined by making estimations of absorption, distribution, metabolism, excretion, and toxicity of drug candidate molecules with ADMET studies. In this study, optimized structures, chemical stability, interactions with DNA and ADMET profiles of hydroxycinnamic acids (caffeic acid, ferulic acid, p-coumaric acid, and sinapic acid) were elucidated.

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Cite This Article

Bıçak, B., Gündüz, S. K. (2023). A Theoretical Study: DNA Binding and ADMET Profile of Some Hydroxycinnamic Acids. Physics and Astronomy Reports, Volume: 1 Issue: 2. https://doi.org/10.26650/PAR.2023.00009

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References (23)

  1. Alam M., Ahmed S., Elasbali A. M., Adnan M., Alam S., Hassan M. google scholar
  2. I., Pasupuleti V. R., 2022, Front. Oncol., 12, 860508 google scholar
  3. Ali I., Lone M. N., Alothman Z. A., Alwarthan A., 2017, J. Mol. Liq., 234, 391 google scholar
  4. Bıçak B., 2023, J. Biomol. Struct. Dyn., 1 google scholar
  5. Bıçak B., Keçel Gündüz S., Budama Kılınc Y., Imhof P., Gök B., Akman G., Özel A. E., 2022, J. Biomol. Struct. Dyn., 40, 12148 google scholar
  6. DeLano W. L., 2002, Protein Crystallogr, 40, 82 google scholar
  7. Drew H. R., Wing R. M., Takano T., Broka C., Tanaka S., Itakura K., Dickerson R. E., 1981, PNAS, 78, 2179 google scholar
  8. Frisch M. J., et al., 2009, Gaussian, Inc., Wallingford CT google scholar
  9. Jung J. E., et al., 2007, Carcinog., 28, 1780 google scholar
  10. Kang N. J. et al., 2011, Carcinog., 32, 921 google scholar
  11. Kianmehr Z., Khorsandi K., Mohammadi M., Hosseinzadeh R., 2020, Melanoma Res., 30, 136 google scholar
  12. Kim S., et al., 2023, Nucleic Acids Res., 51, D1373 google scholar
  13. Korkina L., 2007, Cellular and Molecular Biology, 53, 15 google scholar
  14. Niciforovic N., Abramovic H., 2014, CRFSFS, 13, 34 google scholar
  15. pkCSM: predicting small-molecule pharmacokinetic properties using graph-based signatures. Available online: URL (accessed on 10 September 2023) google scholar
  16. Pires D. E., Blundell T. L., Ascher D. B., 2015, J. Med. Chem., 58, 4066 google scholar
  17. Roychoudhury S. et al., 2021, Antioxidants, 10, 1205 google scholar
  18. Saraç K., 2018, Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, 7, 311 google scholar
  19. Sreejith S., Mohan N., Kurup M. P., 2017, Polyhedron, 135, 278 google scholar
  20. Trott O., Olson A. J., 2010, J. Comput. Chem., 31, 455 google scholar
  21. Tsao R., Deng Z., 2004, J. Chromatogr. B., 812, 85 google scholar
  22. Zdunska K., Dana A., Kolodziejczak A., Rotsztejn H., 2018, Skin Pharmacol Physiol., 31, 332 google scholar
  23. Zhang G., Zhou Z., Xu J., Liao Y., Hu X., 2019, J. Biomol. Struct. Dyn., 38, 1 google scholar