title: Comparative theoretical study of the conformations of amphotericin methyl ester and amphotericin B polar heads in the presence of water.
abstract: Amphotericin methyl ester (AmE) is an interesting derivative of amphotericin B (AmB) because of its enhancement of selectivity against the fungicells. Both AmB and AmE molecules differ by the structure of their polar heads. This work deals with a theoretical study of conformations of the polar head of AmE in the presence of hydration water molecules. The results will be compared with our previous work concerning AmB.
authors.affiliation: CNRS, Université Pierre et Marie Curie, Paris, France.
authors.forename: S
authors.initials: S
authors.lastname: Meddeb
authors.forename: J
authors.initials: J
authors.lastname: Bergès
authors.forename: J
authors.initials: J
authors.lastname: Caillet
authors.forename: J
authors.initials: J
authors.lastname: Langlet
mesh_terms: D000666:Amphotericin B / Q000031:analogs & derivatives* / Q000737:chemistry*; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003460:Crystallization; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D015394:Molecular Structure; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; C017501:methylamphotericin B; D000666:Amphotericin B