DISTRIBUTION OF ELECTROSTATIC POTENTIAL AROUND AMPHOTERICIN-B AND ITSMEMBRANE TARGETS

Amphotericin B is a well-known anti-fungal polyene macrolide antibioti c used widely in the treatment of systemic fungal infections. The mole cular mechanism of the anti-fungal action of amphotericin B is still n ot elucidated and is under study. In the present article molecular ele ctrostatic properties of amphotericin B and its membrane targets (chol esterol and ergosterol) were studied. The electrostatic potential arou nd all three molecules was calculated using Poisson-Boltzmann methods. The physiological environment (water and membrane) was taken into acc ount in these calculations. The distribution of electrostatic potentia l was presented on molecular surfaces. It was found that both targets have quite different electrostatic patterns that may be important for interaction with the antibiotic. The calculations of electrostatic pot ential for Amphotericin B also revealed some new features about the hy drophobic/hydrophilic pattern of this drug. The knowledge of how the e lectrostatic potential distributes around the studied molecules will b e useful to build a model of amphotericin B-sterol channel.