Exploration of interaction property between nonylphenol and G protein-coupled receptor 30 based on molecular simulation and biological experiments

•The 3D structure of GPR30 protein was obtained.•The binding residues of GPR30 docking against NP are similar to that docking against E2.•GPR30-E2 bond complexes is more stable compared with GPR30-NP bond complexes.•NP (10−12 M−10−6 M) promoted SKBR-3 cell proliferation.•NP (10−5 M−10−3 M) inhibited...

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Veröffentlicht in:Steroids 2022-12, Vol.188, p.109114, Article 109114
Hauptverfasser: Yang, Lijuan, Chen, Sichong, Chen, Zihao, Sun, Xuefei, Gao, Qinghua, Lei, Ming, Hao, Liying
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Sprache:eng
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Zusammenfassung:•The 3D structure of GPR30 protein was obtained.•The binding residues of GPR30 docking against NP are similar to that docking against E2.•GPR30-E2 bond complexes is more stable compared with GPR30-NP bond complexes.•NP (10−12 M−10−6 M) promoted SKBR-3 cell proliferation.•NP (10−5 M−10−3 M) inhibited SKBR-3 cell proliferation. Nonylphenol (NP), a representative of environmental hormones, can cause extensive biological effects in the human body. In this study, we first analyzed the mutual binding modes of NP and G protein coupled estrogen receptor 30 (GPR30) by molecular simulation. The 3D structure of GPR30 was successfully constructed. We found that the binding sites of NP on GPR30 are similar to that of 17β-Estradiol (E2) on GPR30. The GPR30-E2 bond complex is more stable than GPR30-NP bond complex. Next CCK-8 assay was used to detect the regulatory effect of NP on SKBR-3 cell proliferation. When NP and E2 were used alone, low concentration could promote cell proliferation, while high concentration was the opposite. The presence of E2 can promote the cell proliferation effect of NP, and inhibit the inhibitory intensity. NP could promote both the cell proliferation effect and inhibition intensity of E2. Based on our results, we conclude that the binding modes of NP and GPR30 is similar to that of E2 and GPR30. In biology, NP can play estrogen role by activating GPR30 receptor, but it can also produce cytotoxicity at higher concentration.
ISSN:0039-128X
1878-5867
DOI:10.1016/j.steroids.2022.109114