title: Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors.
abstract: Molecular mechanics calculations (Macromodel v.5.0 and v.8.1) have been used in order to correlate the minimized energies of the complexes with the binding constant Kb values measured on two hosts and five urea derivatives including methyl biotin. Kb values obtained by means of NMR titrations, in the right concentration range between 20 and 80% of saturation, correlate well with the energies provided by the molecular modeling study of the complexes.
authors.affiliation: Departamento de Química Orgánica y Biología, UNED, Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain. rclaramunt@ccia.uned.es
authors.forename: Rosa M
authors.initials: RM
authors.lastname: Claramunt
authors.forename: Fernando
authors.initials: F
authors.lastname: Herranz
authors.forename: M Dolores
authors.initials: MD
authors.lastname: Santa María
authors.forename: Carlos
authors.initials: C
authors.lastname: Jaime
authors.forename: Miguel
authors.initials: M
authors.lastname: de Federico
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D001665:Binding Sites; D032701:Biomimetics / Q000379:methods*; D001710:Biotin / Q000031:analogs & derivatives* / Q000032:analysis; D003198:Computer Simulation; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D011956:Receptors, Cell Surface / Q000737:chemistry*; D014508:Urea / Q000031:analogs & derivatives* / Q000032:analysis
chemical_list: D011956:Receptors, Cell Surface; D001710:Biotin; D014508:Urea