Iodination of Isoeugenol Compounds and Its Potential for Therapy of HER-2 Breast Cancer by Molecular Docking

DOI

10.2991/978-94-6463-050-3_19How to use a DOI?

Keywords

HER2; isoeugenol; optimization; molecular docking; iodo-isoeugenol

Abstract

This research used the synthesis of isoeugenol with iodide to improve anticancer activity on the isoeugenol compounds as the first step in the manufacture of radiopharmaceuticals. One of the anticancer mechanisms of isoeugenol is in silico, potentially inhibiting the target molecules on the growth of neoplasms, namely cyclooxygenase 2 (COX-2) and lipoxygenase 5 (LOX-5). Synthesis was conducted by several conditions to get optimum results, such as the oxidizer chloramine T variations of 40, 50, and 60 mg and pH variations of 5.8, 7, and 8. Separation was carried out using the Liquid-Liquid Extraction method, followed by monitoring using TLC with chloroform eluent, then the compound purification by TLC and characterized using a UV-Visible spectrophotometer and an infrared spectrophotometer. To visualize the interaction of the reaction product with the HER-2 protein, molecular docking was carried out using the Autodock tool. The UV spectrum of the synthetic compound had three peaks, namely 274 nm, 268 nm, and 263 nm, while the pure isoeugenol had one peak at 260 nm. The infrared spectrum of isoeugenol compounds with the synthetic compound generally had the same band, and there were differences in the synthesized compounds, namely the presence of C-I bonds, C = C groups of trans alkenes, and O-H groups with intramolecular hydrogen bonds. Based on UV-visible and infrared spectra, synthetic compounds were different from isoeugenol. Statistically, there was no significant difference; iodo-isoeugenol compounds could be formed in all pH and chloramine T variations used. Based on the molecular docking study results, the compound formed from the synthesis (iodo-isoeugenol1) had the greatest potential to interact with HER2 receptors with codes 3POZ and 6TG0 compared to other isomers.

Copyright

© 2023 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - Dadan Suryasaputra
AU  - Athina Mardatillah
AU  - Putri Nurfadilah
PY  - 2022
DA  - 2022/12/14
TI  - Iodination of Isoeugenol Compounds and Its Potential for Therapy of HER-2 Breast Cancer by Molecular Docking
BT  - Proceedings of the 4th International Conference Current Breakthrough in Pharmacy (ICB-Pharma 2022)
PB  - Atlantis Press
SP  - 227
EP  - 239
SN  - 2590-3195
UR  - https://doi.org/10.2991/978-94-6463-050-3_19
DO  - 10.2991/978-94-6463-050-3_19
ID  - Suryasaputra2022
ER  -