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 A...
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| Format: | Article |
| Language: | English |
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Penerbit UTHM
2018
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| Online Access: | http://eprints.uthm.edu.my/3644/ http://eprints.uthm.edu.my/3644/1/AJ%202018%20%28706%29%20Molecular%20docking%20analysis%20of%206-paradol%2C%20zingerone%20and%20zerumbone%20against%20human%20Estrogen%20Receptor%20Alpha%20%28ER%C9%91%29.pdf |
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| author | Sharif, Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen |
| author_facet | Sharif, Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen |
| author_sort | Sharif, Faez |
| building | UTHM Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T20:04:32Z |
| format | Article |
| id | uthm-3644 |
| institution | Universiti Tun Hussein Onn Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T20:04:32Z |
| publishDate | 2018 |
| publisher | Penerbit UTHM |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | uthm-36442021-11-21T04:44:25Z http://eprints.uthm.edu.my/3644/ Molecular docking analysis of 6-paradol, zingerone and zerumbone against human Estrogen Receptor Alpha (ERɑ) Sharif, Faez Azirudin, Athirah Saedudin, RD Rohmat Mohd Yunus, Afdzal Abdul Hamid, Azzmer Azzar Kasim, Shahreen TP248.13-248.65 Biotechnology 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 text en http://eprints.uthm.edu.my/3644/1/AJ%202018%20%28706%29%20Molecular%20docking%20analysis%20of%206-paradol%2C%20zingerone%20and%20zerumbone%20against%20human%20Estrogen%20Receptor%20Alpha%20%28ER%C9%91%29.pdf 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 |
| spellingShingle | TP248.13-248.65 Biotechnology Sharif, 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) |
| title | 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_short | 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) |
| topic | TP248.13-248.65 Biotechnology |
| url | http://eprints.uthm.edu.my/3644/ http://eprints.uthm.edu.my/3644/1/AJ%202018%20%28706%29%20Molecular%20docking%20analysis%20of%206-paradol%2C%20zingerone%20and%20zerumbone%20against%20human%20Estrogen%20Receptor%20Alpha%20%28ER%C9%91%29.pdf |