Thermodynamics and kinetics of amphotericin B self-association in aqueous solution characterized in molecular detail.

ABSTRACT: Amphotericin B (AmB) is a potent but toxic drug commonly used to treat systemic mycoses. Its efficiency as a therapeutic agent depends on its ability to discriminate between mammalian and fungal cell membranes. The association of AmB monomers in an aqueous environment plays an important role in drug selectivity, as oligomers formed prior to membrane insertion - presumably dimers - are believed to act differently on fungal (ergosterol-rich) and mammalian (cholesterol-rich) membranes. In this work, we investigate the initial steps of AmB self-association by studying the structural, thermodynamic and spectral properties of AmB dimers in aqueous medium using molecular dynamics simulations. Our results show that in water, the hydrophobic aggregation of AmB monomers yields almost equiprobable po

SUBMITTER: Zielinska J 

PROVIDER: S-EPMC4705489 | biostudies-literature | 2016 Jan

REPOSITORIES: biostudies-literature