为了研究增鲜肽的增鲜机制,通过分子模拟技术结合感官评价分析3条鸡肉源肽LPLQD、DGGRYY和DEAGPSIVH的增鲜作用、增鲜肽-谷氨酸-味觉受体互作分子机制及其动态结合过程。增鲜肽的特性分析结果表明,3条增鲜肽水溶性较好且无毒性。感官分...为了研究增鲜肽的增鲜机制,通过分子模拟技术结合感官评价分析3条鸡肉源肽LPLQD、DGGRYY和DEAGPSIVH的增鲜作用、增鲜肽-谷氨酸-味觉受体互作分子机制及其动态结合过程。增鲜肽的特性分析结果表明,3条增鲜肽水溶性较好且无毒性。感官分析结果显示,3条增鲜肽均对质量分数0.35%谷氨酸钠溶液具有鲜味感知加成作用。分子对接结果表明,增鲜肽的存在显著增加了配体体系与味觉受体亚型1(taste receptor type 1,T1R1)间的相互作用,包括静电相互作用、疏水相互作用和氢键相互作用,从而增强了配体体系与T1R1之间的结合稳定性。在分子动力学模拟过程中,鲜味受体T1R1胞外捕蝇草结构域相对稳定,而富半胱氨酸结构域存在较大的空间波动。氢键数量统计结果显示,增鲜肽加入配体体系能够增加配体与受体间氢键相互作用,从而增强配体与受体的结合强度。通过前沿分子轨道计算确定了Ser、Tyr、Gln、Arg和His等氨基酸残基为增鲜肽与T1R1结合的主要活性位点。以上研究结果可为理解增鲜肽的增鲜机制以及新型增鲜剂的开发提供理论支持。展开更多
1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry op...1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.展开更多
文摘为了研究增鲜肽的增鲜机制,通过分子模拟技术结合感官评价分析3条鸡肉源肽LPLQD、DGGRYY和DEAGPSIVH的增鲜作用、增鲜肽-谷氨酸-味觉受体互作分子机制及其动态结合过程。增鲜肽的特性分析结果表明,3条增鲜肽水溶性较好且无毒性。感官分析结果显示,3条增鲜肽均对质量分数0.35%谷氨酸钠溶液具有鲜味感知加成作用。分子对接结果表明,增鲜肽的存在显著增加了配体体系与味觉受体亚型1(taste receptor type 1,T1R1)间的相互作用,包括静电相互作用、疏水相互作用和氢键相互作用,从而增强了配体体系与T1R1之间的结合稳定性。在分子动力学模拟过程中,鲜味受体T1R1胞外捕蝇草结构域相对稳定,而富半胱氨酸结构域存在较大的空间波动。氢键数量统计结果显示,增鲜肽加入配体体系能够增加配体与受体间氢键相互作用,从而增强配体与受体的结合强度。通过前沿分子轨道计算确定了Ser、Tyr、Gln、Arg和His等氨基酸残基为增鲜肽与T1R1结合的主要活性位点。以上研究结果可为理解增鲜肽的增鲜机制以及新型增鲜剂的开发提供理论支持。
文摘1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.
