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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Interaction of heteroboranes with biomolecules - Part 2. The effect of various metal vertices and exo-substitutions
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Interaction of heteroboranes with biomolecules - Part 2. The effect of various metal vertices and exo-substitutions

机译：杂硼烷与生物分子的相互作用-第2部分。各种金属顶点和exo取代的影响

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Icosahedral heteroboranes and especially metallacarboranes, which have recently been shown to act as potent HIV-1 protease inhibitors, are a unique class of chemical compounds with unusual properties, one of which is the formation of dihydrogen bonds with biomolecules. In this study, we investigate the effect of various metal vertices and exo-substitutions on several series of heteroboranes, including 11-vertex carborane cages [nido-7,8-C2B9Hn](n-13) (n = 11,12,13), closo-1-SB11H11, closo-1-NB11H12, metal bis(dicarbollides) [3,3'-M (1,2-C2B9H11)(2)](n) (M = Fe/2-, Co/1-, Ni/0) and fluoro (F), amino (NH2) and hydroxo (OH) derivatives of the metal bis( dicarbollides). Besides the properties of isolated systems (geometries, electronic properties and hydration), we study their interactions with a tetrapeptide, which models their biomolecular partner. Calculations have confirmed that the extra hydrogen in [nido-7,8-C2B9H12](-) forms a bridge, which fluctuates between two stationary states. Using RESP-derived charges, it was ascertained that the negative charge of heteroboranes is located mainly on boron-bound hydrogens. An increase of the negative total charge ( from 0 to - 1 or - 2) of heteroboranes yields an increase in the stabilisation energies of heteroborane center dot center dot center dot peptide complexes and also a substantial increase in the hydration free energies of heteroboranes. Compared to the substitutions of metal vertices, the exo-substitutions of metallacarboranes cause a larger increase in stabilisation energies and a smaller increase in desolvation penalties. These two terms, stabilisation energies and desolvation penalties, contribute in opposite directions to the total heteroborane - biomolecule binding energy and must both be taken into account when designing new HIV-1 protease inhibitors.
机译：二十面体杂硼烷，尤其是金属碳硼烷，最近已被证明可以作为有效的HIV-1蛋白酶抑制剂，是一类独特的化合物，具有不同寻常的特性，其中之一是与生物分子形成了氢键。在这项研究中，我们调查了各种金属顶点和外切取代对数个系列杂硼烷的影响，包括11个顶点碳硼烷笼[nido-7,8-C2B9Hn]（n-13）（n = 11,12,13 ），closo-1-SB11H11，closo-1-NB11H12，金属双（双糖脂）[3,3'-M（1,2-C2B9H11）（2）]（n）（M / n = Fe / 2-，双（双糖脂）金属的Co / 1-，Ni / 0）和氟代（F），氨基（NH2）和羟基（OH）衍生物。除了分离的系统的特性（几何形状，电子特性和水合），我们还研究了它们与四肽的相互作用，该四肽模拟了它们的生物分子伴侣。计算已证实，[nido-7,8-C2B9H12]（-）中多余的氢形成桥，该桥在两个稳态之间波动。使用RESP衍生的电荷，可以确定杂硼烷的负电荷主要位于结合硼的氢上。杂硼烷的负总电荷的增加（从0到-1或-2）增加了杂硼烷中心点中心点中心点肽复合物的稳定能，并且还大大增加了杂硼烷的水合自由能。与金属顶点的取代相比，金属碳硼烷的外向取代会引起稳定能的较大增加，而去溶剂化罚分的增加较小。稳定能和去溶剂化罚款这两个术语对总杂硼烷-生物分子结合能的作用方向相反，在设计新的HIV-1蛋白酶抑制剂时必须同时考虑两者。

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