Vovelle F, Prévost C, Durand M, Maurizot J C
Centre de Biophysique Moléculaire, Orléans, France.
J Biomol Struct Dyn. 1996 Dec;14(3):293-302. doi: 10.1080/07391102.1996.10508125.
A detailed molecular mechanical study has been made on the complexes of netropsin with the double stranded oligonucleotide (dA)12.(dT)12 and with the triple helix (dA)12.(dT)12.(dT)12. The complexes were built using computer graphics and energy refined using JUMNA program. In agreement with circular dichroism experiments we have shown that 3 netropsins can bind the minor grooves of the triple helix and of the double helix. The groove geometry in the duplex and in the triplex is very similar. However a detailed analysis of the energetic terms shows, in agreement with thermal denaturation studies, that the affinity of netropsin toward the double helices is larger than towards triple helices.
已对纺锤菌素与双链寡核苷酸(dA)12.(dT)12以及三链螺旋(dA)12.(dT)12.(dT)12形成的复合物进行了详细的分子力学研究。使用计算机图形技术构建复合物，并使用JUMNA程序进行能量优化。与圆二色性实验结果一致，我们发现3个纺锤菌素分子能够结合三链螺旋和双链螺旋的小沟。双链体和三链体中的沟几何形状非常相似。然而，对能量项的详细分析表明，与热变性研究结果一致，纺锤菌素对双链螺旋的亲和力大于对三链螺旋的亲和力。
