Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors.
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.
Claramunt
Rosa M
RM
Departamento de Química Orgánica y Biología, UNED, Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain. rclaramunt@ccia.uned.es
Herranz
Fernando
F
Santa María
M Dolores
MD
Jaime
Carlos
C
de Federico
Miguel
M
Elguero
José
J
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
D011956:Receptors, Cell Surface; D001710:Biotin; D014508:Urea