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

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...

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Main Authors:	Sharif, Mohd. Faez, Azirudin, Athirah, Saedudin, RD Rohmat, Mohd Yunus, Afdzal, Abdul Hamid, Azzmer Azzar, Kasim, Shahreen
Format:	Article
Language:	English English English
Published:	Penerbit UTHM 2018
Subjects:	Q Science (General)
Online Access:	http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/1/68125_Molecular%20docking%20analysis%20of%206-paradol.pdf http://irep.iium.edu.my/68125/2/68125_Molecular%20docking%20analysis%20of%206-paradol_SCOPUS.pdf http://irep.iium.edu.my/68125/3/68125_Molecular%20docking%20analysis%20of%206-paradol_WOS.pdf

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spelling	iium-681252019-01-25T03:48:21Z http://irep.iium.edu.my/68125/ Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ) Sharif, Mohd. Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen Q Science (General) 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. Penerbit UTHM 2018 Article PeerReviewed application/pdf en http://irep.iium.edu.my/68125/1/68125_Molecular%20docking%20analysis%20of%206-paradol.pdf application/pdf en http://irep.iium.edu.my/68125/2/68125_Molecular%20docking%20analysis%20of%206-paradol_SCOPUS.pdf application/pdf en http://irep.iium.edu.my/68125/3/68125_Molecular%20docking%20analysis%20of%206-paradol_WOS.pdf 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 http://penerbit.uthm.edu.my/ojs/index.php/ijie/article/view/2770/1769 10.30880/ijie.2018.10.06.015
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English English
topic	Q Science (General)
spellingShingle	Q Science (General) Sharif, Mohd. Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
description	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.
format	Article
author	Sharif, Mohd. Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen
author_facet	Sharif, Mohd. Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen
author_sort	Sharif, Mohd. Faez
title	Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
title_short	Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
title_full	Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
title_fullStr	Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
title_full_unstemmed	Molecular docking analysis of 6-paradol, Zingerone and Zerumbone against human estrogen receptor alpha (ERɑ)
title_sort	molecular docking analysis of 6-paradol, zingerone and zerumbone against human estrogen receptor alpha (erɑ)
publisher	Penerbit UTHM
publishDate	2018
url	http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/ http://irep.iium.edu.my/68125/1/68125_Molecular%20docking%20analysis%20of%206-paradol.pdf http://irep.iium.edu.my/68125/2/68125_Molecular%20docking%20analysis%20of%206-paradol_SCOPUS.pdf http://irep.iium.edu.my/68125/3/68125_Molecular%20docking%20analysis%20of%206-paradol_WOS.pdf
first_indexed	2023-09-18T21:36:41Z
last_indexed	2023-09-18T21:36:41Z
_version_	1777412868027711488

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

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