There is currently little information on the effects of Bisphenol S(BPS)and Bisphenol F(BPF),two alternatives to Bisphenol A(BPA),on human endocrine systems;most research on these compounds is conducted on animal mode...There is currently little information on the effects of Bisphenol S(BPS)and Bisphenol F(BPF),two alternatives to Bisphenol A(BPA),on human endocrine systems;most research on these compounds is conducted on animal models.This study examines how BPA,BPS,and BPF bind to the human estrogen receptor alpha using molecular docking and dynamics,as well as the potential endocrine disruption caused by these substances in people.This research uses AutoDock Tools and AutoDock Vina to predict the binding locations of BPS and BPF inside the estrogen receptor’s Ligand-binding Domain(LBD).Gromacs 2021 molecular dynamics simulations were run for 200 ns in order to determine the binding free energies of BPA,BPS,and BPF as well as to evaluate the stability of docking data.Results indicate that BPS and BPF,similarly to BPA,bind stably to the estrogen receptor through hydrogen bonding and hydrophobic interactions,indicating potential endocrine-disrupting effects.BPF exhibited the strongest binding affinity,primarily due to significant hydrophobic interactions involving residues like LEU346 and LEU384.BPA and BPF formed stable hydrogen bonds,whereas BPS displayed slightly lower stability and more varied interactions.Throughout the simulations,all ligands consistently occupied the receptor’s active site,highlighting persistent binding.These findings imply that BPS and BPF may pose comparable health risks to BPA,though their unique interaction patterns suggest different underlying mechanisms.Experimental validation in human systems is critical to corroborate these computational predictions and evaluate the safety of BPA substitutes.展开更多
本研究基于固相萃取-液相色谱-串联质谱(SPE-LC-MS/MS)技术,建立了一种高灵敏度分析方法,用于测定以鹌鹑为代表的禽类产品中痕量双酚A(BPA)和双酚F(BPF)的残留量。通过优化试验条件,采用Oasis PRiME HLB固相萃取柱净化,筛选色谱分离条件...本研究基于固相萃取-液相色谱-串联质谱(SPE-LC-MS/MS)技术,建立了一种高灵敏度分析方法,用于测定以鹌鹑为代表的禽类产品中痕量双酚A(BPA)和双酚F(BPF)的残留量。通过优化试验条件,采用Oasis PRiME HLB固相萃取柱净化,筛选色谱分离条件,结果表明:该分析方法在0.1~50 ng/g浓度范围内线性关系良好(R^(2)>0.999),检出限LOD(≤0.01 ng/g)和定量限LOQ(≤0.03 ng/g)均满足痕量分析要求,加标回收率(82.1%~96.8%)和精密度(RSD<8.0%)符合残留分析标准。该方法操作简便、灵敏度高、抗基质干扰性能优异,适用于禽产品中痕量BPA和BPF的确证检测,可为动物源性食品安全风险评估提供可靠技术支撑。展开更多
文摘There is currently little information on the effects of Bisphenol S(BPS)and Bisphenol F(BPF),two alternatives to Bisphenol A(BPA),on human endocrine systems;most research on these compounds is conducted on animal models.This study examines how BPA,BPS,and BPF bind to the human estrogen receptor alpha using molecular docking and dynamics,as well as the potential endocrine disruption caused by these substances in people.This research uses AutoDock Tools and AutoDock Vina to predict the binding locations of BPS and BPF inside the estrogen receptor’s Ligand-binding Domain(LBD).Gromacs 2021 molecular dynamics simulations were run for 200 ns in order to determine the binding free energies of BPA,BPS,and BPF as well as to evaluate the stability of docking data.Results indicate that BPS and BPF,similarly to BPA,bind stably to the estrogen receptor through hydrogen bonding and hydrophobic interactions,indicating potential endocrine-disrupting effects.BPF exhibited the strongest binding affinity,primarily due to significant hydrophobic interactions involving residues like LEU346 and LEU384.BPA and BPF formed stable hydrogen bonds,whereas BPS displayed slightly lower stability and more varied interactions.Throughout the simulations,all ligands consistently occupied the receptor’s active site,highlighting persistent binding.These findings imply that BPS and BPF may pose comparable health risks to BPA,though their unique interaction patterns suggest different underlying mechanisms.Experimental validation in human systems is critical to corroborate these computational predictions and evaluate the safety of BPA substitutes.
