THEORETICAL-STUDY OF THE COMPLEXATION OF AMPHOTERICIN-B WITH STEROLS

The aim of this present work was the study of the intermolecular compl exes between amphotericin B (AmB) and either cholesterol or ergosterol . In such complexes the intermolecular interaction energy mainly proce eds from both Van der Waals and H-bonding (via water molecules) forces . Our calculations have shown that the Van der Waals forces slightly f avor the AmB-ergosterol complex. Several relative positions of the ste rol 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 mac rolide ring. It appeared that the role played by some water molecules was to maintain the sterol close to the AmB polar head.