Molecular docking analysis of 6-paradol, zingerone and zerumbone against human Estrogen Receptor Alpha (ERɑ)

Sharif, 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). pp. 113-118. ISSN 2229-838X

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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
Uncontrolled Keywords: 6-paradol (6PRD); Zingerone (ZGR); Zerumbone (ZRB); Hydroxytamoxifen (HTMX); ligand-ERα complex; molecular docking
Subjects: T Technology > TP Chemical technology > TP248.13-248.65 Biotechnology
Divisions: Faculty of Computer Science and Information Technology > Department of Web Technology
Depositing User: UiTM Student Praktikal
Date Deposited: 21 Nov 2021 04:44
Last Modified: 21 Nov 2021 04:44
URI: http://eprints.uthm.edu.my/id/eprint/3644

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