Molecular simulation studies of candidate enzymes and their inhibitors for the design of anticancer drugs.

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A current challenge in the pharmaceutical industry is designing protein-based drugs, which combine the advantages of both traditional pharmaceuticals (oral bioavailability, low cost, stability) and protein based pharmaceuticals (target specific, less side-effects, less toxic). This project aims to examine the structure and behaviour of enzymes identified as good candidates for use in protein-based anticancer drugs, as well as the interaction with their inhibitors, using computer modelling based on a combination of quantum mechanics and molecular mechanics. The general approach developed, will lead in the long term to the design of highly selective novel inhibitors.