Molecular Docking of Selected Phytosterol from Hydrilla verticillata on Estrogen Receptors as Candidates of Anti-breast Cancer

DOI

10.2991/978-94-6463-148-7_30How to use a DOI?

Keywords

Phytosterol; Hydrilla verticillata; Estrogen receptor; anti-breast cancer

Abstract

Hydrilla verticillata is an aquatic plant that contains various secondary metabolites, such as triterpenoids and steroids. Several steroid compounds contained in Hydrilla verticillata are β-sitosterol, stigmasterol, fucosterol, campesterol, and cholesterol. Steroid compounds have the potential as candidates for breast cancer compounds. The important factor in inhibition and invasion of breast cancer cells are Estrogen receptors. The estrogen receptor complexed with genistein is often the target model for drug action. The docking of phytosterol compounds in Hydrilla verticillata to estrogen receptors has been carried out to test the docking energy associated with the affinity and type of binding between the ligand and the receptor. Five steroid compounds Hydrilla verticillata which have the potential to inhibit the growth of breast cancer cells as well as genistein as comparisons were taken from the PubChem database. Molecular docking of these compounds to estrogen-α and estrogen-β receptors was carried out using software such as RSCB Protein Data Bank, PyrX Virtual Screening Tool, and BIOVIA Discovery Studio Visualizer. The results showed that β-sitosterol, stigmasterol, fucosterol, campesterol, and cholesterol had binding affinities of −7.3, −8.1, −7.7, −8.1 and −7.6 kcal/mol towards 1X7R estrogen-α receptor and −6.8, −6.8, −7.5, −6.8 and −6.3 kcal/mol towards 1X7J estrogen-β receptor. While genistein as a control has a binding affinity of 7.7 kcal/mol towards 1X7R and 6.4 kcal/mol towards 1X7J. Some phytosterol compounds from Hydriylla verticillata have a better binding affinity than ginestein as a positive control, so it can be concluded that these compounds have the potential to anti-cancer.

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  - A. Ghanaim Fasya
AU  - Warsito
AU  - Elvina Dhiaul Iftitah
AU  - Rollando
PY  - 2023
DA  - 2023/05/29
TI  - Molecular Docking of Selected Phytosterol from Hydrilla verticillata on Estrogen Receptors as Candidates of Anti-breast Cancer
BT  - Proceedings of the 12th International Conference on Green Technology (ICGT 2022)
PB  - Atlantis Press
SP  - 304
EP  - 311
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-148-7_30
DO  - 10.2991/978-94-6463-148-7_30
ID  - Fasya2023
ER  -