Molecular docking of selected phytosterol from hydrilla verticillata on estrogen receptors as candidates of anti-breast cancer

Fasya, Ahmad Ghanaim, Warsito, Warsito, Iftitah, Elvina Dhiaul and Rollando, Rollando (2023) Molecular docking of selected phytosterol from hydrilla verticillata on estrogen receptors as candidates of anti-breast cancer. Presented at The 12th International Conference on Green Technology (ICGT 2022), 26-27 Oct 2022, Malang, Indonesia.

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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.

Item Type:	Conference (Paper)
Keywords:	phytosterol; hydrilla verticillata; estrogen receptor; anti-breast cancer
Subjects:	03 CHEMICAL SCIENCES > 0305 Organic Chemistry > 030502 Natural Products Chemistry
Divisions:	Faculty of Mathematics and Sciences > Department of Chemistry
Depositing User:	A. Ghanaim Fasya
Date Deposited:	16 Jun 2023 10:26

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