Biomaterial Database

Theoretical study of the complexation of amphotericin B with sterols. 1994

J Langlet, and J Bergès, and J Caillet, and J P Demaret

Université Pierre et Marie Curie, Paris, France.

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

UI	MeSH Term	Description	Entries
D008956	Models, Chemical	Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.	Chemical Models,Chemical Model,Model, Chemical
D008968	Molecular Conformation	The characteristic three-dimensional shape of a molecule.	Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D002784	Cholesterol	The principal sterol of all higher animals, distributed in body tissues, especially the brain and spinal cord, and in animal fats and oils.	Epicholesterol
D004875	Ergosterol	A steroid occurring in FUNGI. Irradiation with ULTRAVIOLET RAYS results in formation of ERGOCALCIFEROL (vitamin D2).	Lumisterol,Pro-Vitamin D2,Provitamin D 2,D2, Pro-Vitamin,Pro Vitamin D2
D000666	Amphotericin B	Macrolide antifungal antibiotic produced by Streptomyces nodosus obtained from soil of the Orinoco river region of Venezuela.	Amphocil,Amphotericin,Amphotericin B Cholesterol Dispersion,Amphotericin B Colloidal Dispersion,Fungizone
D014867	Water	A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	Hydrogen Oxide
D018360	Crystallography, X-Ray	The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	X-Ray Crystallography,Crystallography, X Ray,Crystallography, Xray,X Ray Crystallography,Xray Crystallography,Crystallographies, X Ray,X Ray Crystallographies