Steroid binding by antibodies and artificial receptors: Exploration of theoretical methods to determine the origins of binding affinities and specificities
Source: Journal of Computer-Aided Molecular Design, Volume 14, Number 7, October 2000 , pp. 611-629(19)
Abstract:Binding mode calculations for complexes between an artificial paracyclophane receptor and digoxins, cholic acids as well as cortisone steroids show encapsulation of different ring combinations. Docking experiments were performed between the 26-10 antibody and digoxins. Coordination affinity arises from hydrophobic desolvation and van der Waals interactions rather than from hydrogen bonds. The specificity and affinity arises mainly from shape complementarity. Computed binding free energies and Kohonen neural network computations both point to physicochemical and structural similarities of natural antibodies and artificial receptors.
Document Type: Regular Paper
Affiliations: 1: Computer-Chemie-Centrum, Institut für Organische Chemie, Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, D-91052 Erlangen, Germany 2: University of California Los Angeles, Department of Chemistry and Biochemistry, 405 Hilgard Avenue, Los Angeles, CA 90095-1569, U.S.A.
Publication date: 2000-10-01