Semi-Empirical PM3 Study On The Complexation Of a-Cyclodextrin With 5-Flucytosine

摘要

The paper describes the use of quantum semi-empirical PM3 calculations to establish the equilibrium geometry of a stable inclusion complex formed of 5-flucytosine and a-cyclodextrin. The global minima on the potential energy surface can be obtained in several steps. Some intermolecular parameters (ex.: the distance between the two studied molecules and the orientation of 5-flucytosine in the a-cyclodextrin cavity) are artificially modified in each step. A stable inclusion complex was obtained when the 5-flucytosine is partially included into the a-cyclodextrin cavity by the primary amino group.