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首页> 外文期刊>Chemistry: A European journal >Influence of the Charge State on the Structures and Interactions of Vancomycin Antibiotics with Cell-Wall Analogue Peptides: Experimental and Theoretical Studies
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Influence of the Charge State on the Structures and Interactions of Vancomycin Antibiotics with Cell-Wall Analogue Peptides: Experimental and Theoretical Studies

机译：电荷状态对万古霉素抗生素与细胞壁类似肽的结构和相互作用的影响：实验和理论研究

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摘要

In this study we examined the effect of the charge state on the energetics and dynamics of dissociation of the noncovalent complex between the vancomvcin and the cell-wall peptide analogue N-alpha,N-beta-diacetyl-L-Lys-D-Ala-D-Ala (V-Ac(2)LKDADA). The binding energies between the vancomycin and the peptide were obtained from the RRKM (Rice, Ramsperger, Kassel, Marcus) modeling of the time- and energy-resolved surface-induced dissociation (SID) experiments. Our results demonstrate that the stability of the complex towards fragmentation increases in the order: doubly protonated < singly protonated < deprotonated. Dissociation of the singly protonated and singly deprotonated complex is characterized by very large entropy effects, which indicate a substantial increase in the conformational flexibility of the resulting products. The experimental threshold energies of (1.75 +/- 0.08)eV ((40.3 +/- 1.8) kcal mol(-1)) and (1.34 +/- 0.08) eV ((30.9 +/- 1.8) kcal mol(-1)) obtained for the deprotonated and singly protonated complexes, respectively, are in excellent agreement with the results of density functional theory calculations. The increased stability of the deprotonated complex observed experimentally is attributed to the presence of three charged sites in the deprotonated complex, as compared with only one charged site in the singly protonated complex. The low binding energy of (0.93 +/- 0.04) eV ((21.4 +/- 0.9) kcal mol(-1)) obtained for the doubly protonated complex suggests that this ion is destabilized by Coulomb repulsion between the singly protonated vancomycin and the singly protonated peptide comprising the complex.
机译：在这项研究中，我们研究了电荷状态对万古霉素与细胞壁肽类似物N-α，N-β-二乙酰基-L-Lys-D-Ala-的非共价复合物的能量和解离动力学的影响。 D-丙氨酸（V-Ac（2）LKDADA）。万古霉素和肽之间的结合能是从时间和能量分辨表面诱导解离（SID）实验的RRKM（Rice，Ramsperger，Kassel，Marcus）模型获得的。我们的结果表明，复合物对碎片的稳定性按以下顺序增加：双质子化<单质子化<去质子化。单个质子化和单个去质子化的复合物的解离的特征在于非常大的熵效应，这表明所得产物的构象柔性显着增加。 （1.75 +/- 0.08）eV（（40.3 +/- 1.8）kcal mol（-1））和（1.34 +/- 0.08）eV（（30.9 +/- 1.8）kcal mol（-1）的实验阈值能量））分别获得的去质子化和单个质子化的配合物与密度泛函理论计算的结果非常吻合。实验上观察到的去质子化的复合物的增加的稳定性归因于与单质子化的复合物中仅一个带电位点相比，去质子化的复合物中存在三个带电位点。双质子化复合物获得的（0.93 +/- 0.04）eV（（21.4 +/- 0.9）kcal mol（-1））的低结合能表明，该离子由于单质子化的万古霉素与苯丙氨酸之间的库仑排斥作用而不稳定。包含复合物的单质子化肽。

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