两种非嵌入配体（纺锤菌素和SN 18071）与DNA选择性结合的理论研究。
Theoretical studies of the selective binding to DNA of two non-intercalating ligands: netropsin and SN 18071.
作者信息
Zakrzewska K, Lavery R, Pullman B
出版信息
Nucleic Acids Res. 1983 Dec 20;11(24):8825-39. doi: 10.1093/nar/11.24.8825.
Abstract
A theoretical study of the binding to DNA of netropsin and a bisquaternary ammonium heterocycle, SN 18071, is undertaken with an energy minimizing program based on empirical potential functions. The positioning of the ligand is achieved by force and torque calculations and its internal flexibility is taken into account. The binding preference of both drugs studied for the AT minor groove of B-DNA is shown to depend on both the electrostatic potential generated by the base sequence and the quality of the steric fit of the ligand in the groove. Ligand-DNA hydrogen bonds are shown to aid binding, but not to be essential in establishing binding preferences.
摘要
利用基于经验势函数的能量最小化程序，对纺锤菌素和双季铵杂环化合物SN 18071与DNA的结合进行了理论研究。通过力和扭矩计算确定配体的位置，并考虑其内部柔韧性。研究表明，这两种药物对B-DNA的AT小沟的结合偏好既取决于碱基序列产生的静电势，也取决于配体在沟内的空间契合质量。配体与DNA的氢键有助于结合，但在确定结合偏好方面并非必不可少。
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