Baran Mariusz, Mazerski Jan
Laboratory of Medical Informatics, Medical University of Gdansk, ul. Debinki 1, PL-80211, Gdansk, Poland.
Biophys Chem. 2002 Feb 19;95(2):125-33. doi: 10.1016/s0301-4622(01)00252-6.
The properties of amphotericin B-ergosterol primary complex have been studied with the use of the molecular dynamics simulation. Possible geometries of the complex were tested first in order to find the structures with the most favourable values of the intermolecular interactions energy. The molecules studied possessed a tendency to fit each other's shapes, which favours intermolecular van der Waals interactions. The main simulations were performed for the best structures found. Presence of hydrogen bonds between the sterol hydroxyl group and polar fragments of mycosamine (most frequently 2'OH) was coupled with a relatively high level of the intermolecular energy values. The structures obtained are hardly comparable to the hypothetical and 'computational' models of the antibiotic-sterol complex. The geometries found are not suitable to assemble the presupposed structure of the water channel, however, the existence of the complex in the shape anticipated is not in contradiction to the results of biophysical experiments on the complexation in water and in hydroalcoholic media.
利用分子动力学模拟研究了两性霉素B-麦角固醇初级复合物的性质。首先测试了复合物可能的几何结构，以找到分子间相互作用能值最有利的结构。所研究的分子具有相互适配形状的趋势，这有利于分子间范德华相互作用。对找到的最佳结构进行了主要模拟。麦角固醇羟基与霉菌胺的极性片段（最常见的是2'-OH）之间存在氢键，同时分子间能量值相对较高。所获得的结构很难与抗生素-固醇复合物的假设和“计算”模型相比较。所发现的几何结构不适合组装预设的水通道结构，然而，以预期形状存在的复合物与在水和水醇介质中络合的生物物理实验结果并不矛盾。
