Original scientific paper

Modelling of ICAM-1 and LFA-1 Interaction Using Molecular Recognition Theory

Nikola Štambuk ; Ruđer Bošković Institute, Zagreb, Croatia
Paško Konjevoda ; Ruđer Bošković Institute, Zagreb, Croatia
Dražen Vikić-Topić ; Ruđer Bošković Institute, Zagreb, Croatia
Biserka Pokrić ; Ruđer Bošković Institute, Zagreb, Croatia

Abstract

The model of ICAM-1 and LFA-1 molecular interaction was used to test the application of the
Molecular Recognition Theory for the identification of several discontinuous binding regions,
i.e. ligand-receptor sites, within large antigenic molecules. Molecular Recognition Theory is an
applicable heuristic algorithm for identification of possibly interacting amino acid pairs in short
linear epitope/paratope sites within larger molecules. However, in order to achieve better efficiency
this heuristic algorithm of molecular recognition has to be combined to several other
procedures: molecular hydropathy analyses, secondary structure prediction methods and protein
database search. The limitation of the combined MRT-hydropathy analyses is in the fact
that it cannot explain 3D protein interactions, but it can be a valuable starting point for a more
complex computational and experimental analysis.

Keywords

molecular recognition; heuristic algorithm; ICAM-1; LFA-1; binding

Hrčak ID:

28362

URI

https://hrcak.srce.hr/28362

Publication date:

30.6.2008.

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