2014 Fiscal Year Final Research Report
In silico docking simulation analysis of PPCPs to the fish estrogen receptor subtypes
| Project/Area Number |
25550041
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Risk sciences of radiation and chemicals
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| Research Institution | Ehime University (2014)
Shokei Junior College (2013) |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2015-03-31
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| Keywords | 医薬品 / 水環境汚染 / エストロゲン受容体 / 計算化学 / メダカ / 遺伝子 |
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| Outline of Final Research Achievements |
To investigate the interaction potential of pharmaceuticals and personal care products (PPCPs) on fish estrogen receptor (ER) subtypes in silico, a three-dimensional model of the ER ligand-binding domain (LBD) was built and docking simulations were performed. Docking experiments revealed that medaka, zebrafish, roach, fathead minnow, carp, and stickleback ERα LBD protein strongly interacted with natural estrogens. Moreover, analgesic/anti-inflammatory, lipid regulation, β-blocker, and antidepressant drugs were docked to several fish ERα LBD. We also found differences in the key amino acid residues among the fish ER LBDs, indicating involving the differences between species and estrogenic potencies of the selected PPCPs. These results suggest that the ER signaling is disrupted by exposure to these PPCPs. Our in silico analysis may provide an insight into the potential effects of PPCPs on teleost fish.
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| Free Research Field |
生態毒性学・環境分子毒性学
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