" "
Satellite Banner
Informatics
Scientific Community
 
Become a Member | Sign in
Home>News>This Article
  News
Return

Molecular Modelling to Help Create Better, Safer Drugs

Published: Friday, May 24, 2013
Last Updated: Friday, May 24, 2013
Bookmark and Share
How our bodies break down the common drugs ibuprofen, diclofenac and warfarin is the subject of a new study from the University of Bristol.

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.  Potentially harmful complications can also sometimes occur, for example, other drugs can 'block up' P450s thus interfering with the metabolism of a particular drug.  Other substances can also interfere with the process, for example grapefruit and grapefruit juice contain a molecule that 'inhibits' some cytochrome P450s, preventing them from breaking down  drugs.  This can cause the drug to build up to a toxic – and possibly lethal – level.

Professor Mulholland said: "An important aim in developing a safe, effective drug is understanding how it will be broken down in the body.  This process would be made quicker, cheaper and safer if we could predict reliably – for example, by using computers – how a candidate drug reacts in the body.

"This study uses molecular modelling methods which are able to describe chemical reactions in large and complex enzymes such as cytochrome P450s.  Our results agree well with experiments, and point to how modelling of this sort can help in developing predictions of drug metabolism."


Further Information

Join For Free

Access to this exclusive content is for Technology Networks Premium members only.

Join Technology Networks Premium for free access to:

  • Exclusive articles
  • Presentations from international conferences
  • Over 2,900+ scientific posters on ePosters
  • More than 4,200+ scientific videos on LabTube
  • 35 community eNewsletters


Sign In



Forgotten your details? Click Here
If you are not a member you can join here

*Please note: By logging into TechnologyNetworks.com you agree to accept the use of cookies. To find out more about the cookies we use and how to delete them, see our privacy policy.


Scientific News
Neanderthal DNA Influences Human Disease Risk
Large-scale, evolutionary analysis compares genetic data alongside electronic health records.
Crowdfunding the Fight Against Cancer
From budding social causes to groundbreaking businesses to the next big band, crowdfunding has helped connect countless worthy projects with like-minded people willing to support their efforts, even in small ways. But could crowdfunding help fight cancer?
‘Lifespan Machine’ Probes Cause of Aging
Findings suggest that aging has no single mechanism.
Machine Learning Uncovers Unknown Bacterial Features
Technique robustly identified characteristic gene expression patterns in response to antibiotics, low oxygen conditions.
Nucleic Acid Computing Inside Cells
Using strands of nucleic acid, scientists have demonstrated basic computing operations inside a living mammalian cell.
Risk Map for Nematode Parasite in Uganda
Infection with the nematode parasite Mansonella perstans is one of the most neglected of the neglected tropical diseases.
DNA Analysis in the Fast Lane
Rice bioengineers' method should lead to better database of thermal behaviors.
Mapping out Cell Conversion
Researchers develop algorithm that takes the field of cell reprogramming forward.
Parallel Single-Cell Profiling
New single-cell genomics protocol allows researchers to study links between DNA modifications (methylation) and the activity of a gene.
ASCB: A CELLebration of Cell Biology
The last major congress of the year, ASCB is less a platform for launching new products, but one for confirming and consolidating the trends that have emerged over the past 12 months.
Scroll Up
Scroll Down
SELECTBIO

Skyscraper Banner
Go to LabTube
Go to eposters
 
Access to the latest scientific news
Exclusive articles
Upload and share your posters on ePosters
Latest presentations and webinars
View a library of 1,800+ scientific and medical posters
2,900+ scientific and medical posters
A library of 2,500+ scientific videos on LabTube
4,200+ scientific videos
Close
Premium CrownJOIN TECHNOLOGY NETWORKS PREMIUM FOR FREE!