Current Research

Involved in eTox project, which is aimed to develop a insilico model to predict drug toxicity and safety using database from the pharmaceutical industry and public toxicology data. eTox project is funded by the Innovative Medicines Innitiative Joint Undertaking (IMI-JU), a unique partnership between the European Community and the European Federation of Pharmaceutical Industries and Associations (EFPIA). For more information please follow the link http://nemo.imim.es/etox-web/index.html

Previous Research

Cytochromes P450 are heme-containing enzymes involved in a wide range of cellular biotransformation functions especially xenobiotics (drugs, environmental chemicals, etc.). In humans, CYPs contribute to 70-80% of the phase I metabolism of currently marketed drugs and the most important P450 isoforms involved in metabolism of drugs in humans are CYP1A2, CYP2A6, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4. CYP1A2 constitutes ~13% of the total P450 content in the liver and plays an important role in the metabolic clearance of more than 10% of currently marketed drugs. Moreover, this isoform is able to activate pro-carcinogens to carcinogens and it is evidenced that overexpression of CYP1A2 has been linked to a high risk of breast and colon cancers. Therefore, the early prediction and understanding of structural and dynamic aspects of recognition and transformation of substrates/inhibitors by the CYP1A2 is highly relevant. It may useful to predict the metabolism of NCE for better therapeutic effect and also this information will be used in the CYP1A2 based cancer research. In this project, various in silico tools have been utilized to rationalize the CYP1A2 substrate and inhibitor binding mode, affinities, isoform selectivity and virtual screening protocols to identify new CYP1A2 ligands.

 

 

 

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