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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English English English |
| Published: |
Penerbit UTHM
2018
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| Subjects: | |
| 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 |
| Summary: | 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. |
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