Comparative theoretical study of the conformations of amphotericin methyl ester and amphotericin B polar heads in the presence of water.
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.
Meddeb
S
S
CNRS, Université Pierre et Marie Curie, Paris, France.
Bergès
J
J
Caillet
J
J
Langlet
J
J
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*
D014867:Water; C017501:methylamphotericin B; D000666:Amphotericin B