Molecular modelling to help create better, safer drugs

How our bodies break down the common drugs ibuprofen, diclofenac and warfarin is the subject of a new study from the University of Bristol, published in the Journal of the American Chemical Society. The research should ultimately help predict how new drugs will be metabolized in the body, potentially helping avoid adverse drug reactions in future. Professor Adrian Mulholland of the School of Chemistry and colleagues used molecular modelling to show in atomic detail how ibuprofen, diclofenac and warfarin are broken down by a group of enzymes called cytochrome P450s which play an important part in the metabolism of drugs. Cytochrome P450s break down drugs by adding oxygen atoms to them, thus making them more soluble in water and easier to remove from the body. It's important that drugs are broken down in this way so they don't accumulate to toxic levels. However, it's also important that the drugs aren't broken down too quickly otherwise they won't stay in the body long enough to work. Different people have different types of P450 which mean they break down drugs more quickly or more slowly.