title: Ice-like encapsulated water by two cholic acid moieties.
abstract: Starting from the structure of ice (in which each water molecule is surrounded by other four water molecules forming a tetrahedron with a value of 4.51Å for the edge O-O distance), and the knowledge that this value also corresponds to the O7-O12 distance of the skeleton of cholic acid, it is hypothesized that two steroid cholic acid moieties, with an appropriate steroid-steroid distance and a belly-to-belly orientation, could encapsulate a single water molecule between them. To check this hypothesis two succinyl derivatives of cholic acid (a monomer and the related head-head dimer in which the succinyl group is the linking bridge) were designed. The expected "ice-like" structure is found in the crystal of the dimer. There is a hydrogen bond synergy between those participating in the "ice-like" structure, and those in which the bridge is involved with the O7-H hydroxy group and the side chain of the steroid.
authors: Department of Chemistry, University of Costa Rica, San José, Costa Rica.
authors: Victor H
authors: VH
authors: Soto
authors: Mercedes
authors: M
authors: Alvarez
authors: Francisco
authors: F
authors: Meijide
authors: Juan V
authors: JV
authors: Trillo
authors: Alvaro
authors: A
authors: Antelo
authors: Aida
authors: A
authors: Jover
authors: L
authors: L
authors: Galantini
authors: José Vázquez
authors: JV
authors: Tato
mesh_terms: D002214:Capsules; D019826:Cholic Acid / Q000737:chemistry*; D019281:Dimerization; D015195:Drug Design; D007053:Ice; D008958:Models, Molecular; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry
chemical_list: D002214:Capsules; D007053:Ice; D019826:Cholic Acid; D010100:Oxygen