Kostiukov V V
Biofizika. 2011 Jan-Feb;56(1):35-47.
The energy contributions of various physical interactions to the total Gibbs energy of complex formation of the biologically important DNA hairpin d(GCGAAGC) with aromatic antitumor antibiotics daunomycin and novantron and the mutagens ethidium and proflavine have been calculated. It has been shown that the relatively small value of the total energy of binding of the ligands to the hairpin is the sum of components great in absolute value and different in sign. The contributions of van der Waals interactions and both intra- and intermolecular hydrogen bonds and bonds with aqueous environment have been studied. According to the calculations, the hydrophobic and van der Waals components are energetically favorable in complex formation of the ligands with the DNA pairpin d(GCGAAGC), whereas the electrostatic (with consideration of hydrogen bonds) and entropic components are unfavorable.
已计算出各种物理相互作用对具有生物学重要性的DNA发夹d(GCGAAGC)与芳香族抗肿瘤抗生素柔红霉素和新福菌素以及诱变剂溴化乙锭和黄原素形成复合物的总吉布斯自由能的能量贡献。结果表明，配体与发夹结合的总能量相对较小的值是绝对值很大且符号不同的各组分的总和。研究了范德华相互作用、分子内和分子间氢键以及与水环境的键的贡献。根据计算，在配体与DNA发夹d(GCGAAGC)形成复合物的过程中，疏水和范德华组分在能量上是有利的，而静电（考虑氢键）和熵组分是不利的。
