Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)

Sharif, Mohd. Faez and Azirudin, Athirah and Saedudin, RD Rohmat and Mohd Yunus, Afdzal and Abdul Hamid, Azzmer Azzar and Kasim, Shahreen (2018) Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ). International Journal of Integrated Engineering, 10 (6 Special Issue 2018: Data Information Engineering). pp. 113-118. ISSN 2229-838X E-ISSN 2600-7916

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Abstract

Molecular docking was done to assess the binding affinity of 6-paradol (6PRD), Zingerone (ZGR) and Zerumbone (ZRB) ligand-ERα complex in comparison to Hydroxytamoxifen (HTMX). Docking results showed that Glu353 and Arg394 active residues forms hydrogen bonding with 6PRD and ZGR. Glu353, Leu387 and Arg394 were the three identical residues found to formed hydrophobic interaction in HTMX-ERα, 6PRD-ERα and ZGR-ERα. HTMX showed lowest binding energy (-10.71 ± 0.43 kcal/mol) followed by ZRB (-8.66 ± 0.04 kcal/mol), 6PRD (-6.92 ± 0.14 kcal/mol) and ZGR (-5.93 ± 0.31 kcal/mol). Inhibition constant (Ki) range of 6PRD-ERα was found to be drastically lower than HTMX-ERα, ZGR-ERα and ZRB-ERα. Based on the docking analysis, the three bioactive compounds were showed to poses low potential as substitute towards tamoxifen. Future study is recommended for analysing 6PRD potential in substituting estradiol as Hormone Replacement Therapy (HRT) for breast cancer.

Item Type:	Article (Journal)
Additional Information:	7129/68125
Uncontrolled Keywords:	6-paradol (6PRD), Zingerone (ZGR), Zerumbone (ZRB), Hydroxytamoxifen (HTMX), ligand-ERα complex, molecular docking.
Subjects:	Q Science > Q Science (General)
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Science Kulliyyah of Science > Department of Biotechnology
Depositing User:	MOHD FAEZ SHARIF
Date Deposited:	07 Dec 2018 11:41
Last Modified:	25 Jan 2019 11:48
URI:	http://irep.iium.edu.my/id/eprint/68125

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