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Investigation of the mechanism of action of antimalarial agents, by means of computational methods. Bases for the rational design of new antimalarial drugs


Malaria is one of the three major communicable disease linked to poverty identified in Priority Thematic Area 1.1.1.ii.c. It is estimated to cause up to 500 million clinical cases and over one million deaths each year, with the African child the parasite's main target. The host organization will participate to the work package number WP, of the Integrated Project ANTIMAL, supported by EEC under the 6th FP. Chemotherapy has been and will remain the central strategy for malaria treatment. Currently the emergence of resistance, particularly to the first and second line treatments (chloroquine and Fansidar respectively), coupled with the dearth of new anti-malarial drugs under development, has compromised the ability to deal with this major human pathogen. Thus there is an urgent need for new drugs.
The objective of this proposal is to approach antimalarial drug design by means of an innovative computational protocol which combines ab-initio calculations on metal-organic complexes with a classical drug design approach. Albeit marketed antimalarials are very old drugs, their mechanism of action is still being debated. Nevertheless it is current opinion that, at the basis of their activity and/or toxicity, despite wide structural differences, there is the common capability to interact with redox processes leading to surviving parasite, through a metal-mediated radical formation. Among computational methods, ab initio calculations represent the more suitable tool to evaluate radical formation and stability.
Therefore, in order to develop effective antimalarial drugs, the host organization needs to implement the skills in rational drug design, by the acquisition of expertise in the quantum chemistry field. Moreover, the transfer of knowledge will contribute to the strengthening and growth of a high-level research group in the field of medicinal chemistry, which may be for catalyst of new enterprise activities in one of the less-favoured regions of the Community.

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