In Silico Molecular Docking Analysis of Breast Cancer Therapy Using Zerumbone Derivatives

DOI

10.2991/978-94-6463-431-0_3How to use a DOI?

Keywords

Zerumbone; Breast Cancer; In Silico; Molecular Docking

Abstract

Cancer has high prevalence to cause a mortality in the world in case of breast cancer, although numerous medical treatment have been developed. Cancer treatment and therapy failures are frequently caused by drug resistance and toxicity. Therefore, efforts to develop and discover renewed cancer drugs still have an enormous attention to improve effectiveness of bioavailability. Potential of natural products as an anti-cancer has been reported, especially zerumbone through antiproliferation, antiapoptotic, and antimetastatic mechanism. Zerumbone, a phytochemical sesquiterpenoid with cyclic ketone as a main building block, isolated from Zingiber zerumber Smith (lempuyang wangi). A number of derivates of zerumbone have been reported using in silico method to obtain potential candidate of breast cancer. Focus of our research to predict derivatives of zerumbone with the best pharmacokinetic properties and the best interaction with main breast cancer targets. Further, molecular docking with autodock were conducted to predict the interaction with breast cancer target. Our protein target docking are EP300 (E1A Binding Protein P300) and HER2 (Human Epidermal Growth Factor Receptor 2) that roles to accelerate breast cancer cells growth. Twenty one zerumbone derivatives have been determined for molecular docking in silico study. Assesment of binding energy showed that five zerumbone derivatives have higher interaction with EP300 compared to zerumbone (-5,01 kcal/mol). In addition, more than half of examined zerumbone derivatives have higher stability over HER2 than zerumbone (-5,92 kcal/mol) based on calculated binding affinity.

Copyright

© 2024 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  - A. Ashari
AU  - N. Y. Suprahman
AU  - R. Fauziyya
AU  - W. N. Auli
AU  - M. Zahra
AU  - E. C. Pane
AU  - L. Agustin
AU  - S. Fazila
AU  - K. Alsadila
AU  - Sarmoko
PY  - 2024
DA  - 2024/05/30
TI  - In Silico Molecular Docking Analysis of Breast Cancer Therapy Using Zerumbone Derivatives
BT  - Proceedings of selected papers of International Conference on Health, Science, and Environment (ICHSE 2023)
PB  - Atlantis Press
SP  - 11
EP  - 21
SN  - 2468-5747
UR  - https://doi.org/10.2991/978-94-6463-431-0_3
DO  - 10.2991/978-94-6463-431-0_3
ID  - Ashari2024
ER  -