Rutin was acylated with stearic acid in esterification reaction catalyzed by immobilized Candida antarctica lipase B(Novozym 435).The results suggested that the regioselectivity of the lipase-catalyzed esterification ...Rutin was acylated with stearic acid in esterification reaction catalyzed by immobilized Candida antarctica lipase B(Novozym 435).The results suggested that the regioselectivity of the lipase-catalyzed esterification of rutin was specific at the C4’’’ position of the rhamnose moiety.The monolayer of dioleoylphosphatidylcholine(DOPC) was used as the model membrane to study their molecular interaction with RS.The miscibility of DOPC/RS mixed monolayers has been investigated by Langmuir film balance to yield quantitative information on the nature of the molecular interaction,which could provide valuable insights to reveal the antioxidative activity mechanism of flavonoids.Pure RS and pure DOPC were capable of forming monolayers with liquid-phase at the air/water interface.The two components of DOPC/RS monolayer were miscible throunghout the mixture composition range.The effects of the temperature of the subphase on the miscibility and molecular interaction of DOPC/RS monolayers were investigated.The miscibility was more excellent at higher temperature.The condensing effect of RS,which represented the attractive forces between DOPC and RS,could be ascribed to the match of molecular shapes of RS and DOPC on the monolayers packing.展开更多
文摘Rutin was acylated with stearic acid in esterification reaction catalyzed by immobilized Candida antarctica lipase B(Novozym 435).The results suggested that the regioselectivity of the lipase-catalyzed esterification of rutin was specific at the C4’’’ position of the rhamnose moiety.The monolayer of dioleoylphosphatidylcholine(DOPC) was used as the model membrane to study their molecular interaction with RS.The miscibility of DOPC/RS mixed monolayers has been investigated by Langmuir film balance to yield quantitative information on the nature of the molecular interaction,which could provide valuable insights to reveal the antioxidative activity mechanism of flavonoids.Pure RS and pure DOPC were capable of forming monolayers with liquid-phase at the air/water interface.The two components of DOPC/RS monolayer were miscible throunghout the mixture composition range.The effects of the temperature of the subphase on the miscibility and molecular interaction of DOPC/RS monolayers were investigated.The miscibility was more excellent at higher temperature.The condensing effect of RS,which represented the attractive forces between DOPC and RS,could be ascribed to the match of molecular shapes of RS and DOPC on the monolayers packing.
文摘细胞色素P450(以下简称CYP)与昆虫的抗药性密切相关。本研究运用Auto Dock分子对接技术和分子力学泊松-波尔兹曼表面积法(molecular mechanics Poisson-Boltzmann surface area,MM-PBSA)结合自由能计算方法,分析了甜菜夜蛾CYP9A11与3种杀虫剂结合的作用位点、作用力类型和大小。结果表明:CYP9A11与毒死蜱结合形成两个氢键,有8个氨基酸残基参与形成疏水作用力,二者结合自由能为–3 659.80 k J/mol;CYP9A11与灭多威结合形成5个氢键,有3个氨基酸残基形成疏水作用力,结合自由能为–470.92 k J/mol;CYP9A11中有7个氨基酸残基与氯氰菊酯结合形成疏水作用力,结合自由能为–473.44 k J/mol。范德华力是CYP9A11与毒死蜱结合的主要驱动力,极性溶剂化能是CYP9A11与氯氰菊酯和灭多威结合的主要驱动力,这些结果为阐明甜菜夜蛾CYP9A11与3种杀虫剂的结合机理提供了参考。
