Molecular Modelling and Design of Radiolabelled Complexes for Melanoma Diagnosis

Abstract

Molecular modelling has been used to analyze a database of compounds with known binding affinities for the integrin receptors αVβ3 and αIIbβ3. We describe how a variety of novel radiolabelled compounds (specifically 131I labelled) were designed and how the binding affinity of these compounds to the two integrin receptors was predicted. The selectivity for the αVβ3 receptor has also been predicted and a summary of some of the best candidates for positron emission tomography (PET) imaging is provided. This work will have significant implications for the development of diagnostic (and possibly therapeutic) drugs for melanomas.