插层(化学)
溶剂化
化学
菲咯啉
胸腺嘧啶
碱基
碱基对
计算化学
鸟嘌呤
隐溶剂化
泡利不相容原理
配体(生物化学)
化学物理
溶剂
DNA
结晶学
无机化学
物理
有机化学
受体
量子力学
生物化学
核苷酸
基因
作者
Aurellia Galliot,Adrià Gil,Maria José Calhorda
摘要
The effects of oxygen in positions 4,7 and 5,6 of phenanthroline when this ligand intercalates between guanine-cytosine and adenine-thymine DNA base pairs (GC/CG and AT/TA) have been studied at the M06-2X/6-31+G(d,p) level of calculation. We focused on the changes in the structure, stabilization and energy contributions in the analysis of the interaction. The obtained trends in stabilization are explained by a model including repulsive Pauli (ΔEPauli) contributions, and attractive dispersion (ΔEdisp), orbital (ΔEorb) and electrostatic (ΔEelstat) contributions to energy. When no solvation is considered, the intrinsic ΔEelstat contribution results are crucial for the stabilization of the system. However, the inclusion of the solvation energy ΔEsolv can reverse the final stability trend of the systems becoming, thus, the driving force of the process. Therefore, the solvent will have a relevant influence in the potential cytotoxicity of the intercalation drugs.
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