关键词: 黑腹果蝇, BPA, 雌激素相关受体, 分子对接, 分子动力学模拟, qRT-PCR

Abstract:

【Aim】 Estrogen-related receptors (ERRs) belong to the nuclear receptor (NR) superfamily and play an important role in regulating metabolism and energy conversion in insects. Bisphenol A (BPA) is related to insect reproduction and neurological diseases. This study aims to explore the mechanism of BPA affecting Drosophila melanogaster ERR (dERR). 【Methods】 The docking of small molecule BPA with dERR protein constructed by Modeller 9.25 was simulated by AutoDock Vina, the molecular dynamics simulation was carried out using Gromacs 5.1.9, and the binding mode of BPA and dERR was explored in combination with the calculation of binding free energy. qRT-PCR method was used to detect the effects of exposure of BPA at three concentrations (0.1, 1 and 10 μg/L) for 6, 12 and 24 h on the transcription levels of dERR gene in adults and the 2nd instar larvae of D. melanogaster. 【Results】 Based on molecular docking and polar solvation energy, it is found that side chain amino acids such as Phe370 and Leu334 are the key amino acids for the binding of BPA to dERR. qRT-PCR analysis showed that the transcription levels of dERR gene in adults and the 2nd instar larvae of D. melanogaster changed significantly at 6 and 12 h after treatment with BPA of different concentrations, but those of 0.1 μg/L BPA treatment were almost equal to those of the control at 24 h. 【Conclusion】 BPA can affect the expression of dERR in D. melanogaster, and the mechanism may be related to the potential specific binding of BPA and dERR. 

Key words: Drosophila melanogaster; BPA; estrogenrelated receptor; molecular docking; molecular dynamics simulation; qRT-PCR

Key words: Drosophila melanogaster, BPA, estrogen-related receptor, molecular docking, molecular dynamics simulation, qRT-PCR