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 α_Vβ₃ and α_IIbβ₃. 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 α_Vβ₃ 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.