Langlet J, Bergès J, Caillet J, Demaret J P
Université Pierre et Marie Curie, Paris, France.
Biochim Biophys Acta. 1994 Apr 20;1191(1):79-93. doi: 10.1016/0005-2736(94)90235-6.
The aim of this present work was the study of the intermolecular complexes between amphotericin B (AmB) and either cholesterol or ergosterol. In such complexes the intermolecular interaction energy mainly proceeds from both Van der Waals and H-bonding (via water molecules) forces. Our calculations have shown that the Van der Waals forces slightly favor the AmB-ergosterol complex. Several relative positions of the sterol with regard to AmB lead to energy minima: sterol may be either in contact with the AmB polar head or repelled towards the end of the macrolide ring. It appeared that the role played by some water molecules was to maintain the sterol close to the AmB polar head.
本研究的目的是研究两性霉素B（AmB）与胆固醇或麦角固醇之间的分子间复合物。在这类复合物中，分子间相互作用能主要来自范德华力和氢键（通过水分子）。我们的计算表明，范德华力略微有利于AmB-麦角固醇复合物。固醇相对于AmB的几个相对位置会导致能量最小值：固醇可能与AmB极性头部接触，也可能被排斥到大环内酯环的末端。似乎一些水分子所起的作用是使固醇保持靠近AmB极性头部。
