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News Computational model leads to discovery of new bromodomain cancer protein inhibitors

Article in 'News' Written by Arul Prakash Published Nov 29, 2013

  1. Computational biology is growing faster than ever before and in another shining example of its potential researchers from ICR, London has used a computational method to discover a brand new class of bromodomain inhibitors.

    These chemical inhibitors have already been used in some cancer drugs but this discovery gives insight into the screening these compounds faster. The study published in the Journal of Medical Chemistry revealed their computational model, where in order to predict the inclination of various bromodomain structures to bind with protein; they simulated docking of 2.4 million compounds onto the bromodomains. In the end researchers identified about 143 new potential bromodomain inhibitors through these sequence specific computational models.

    bromodomains.

    These compounds were tested by Structural Genomics Consortium and later confirmed to be inhibitors of bromodomain 4, hence proving the computational simulations and revealing the crystalline structure of the compounds.

    Cellular growth plays an important role in several diseases like cancer, so studying compounds like Bromodomains that are vital for cellular growth could spur new therapies for diseases. Bromodomains not only play a role in cellular proliferation but also serve as a storage unit for the genome while controlling transcription.

    Computational methods have not only made it possible to screen millions of compounds with accuracy and speed but have also brought down the costs. The process of refining a drug has been shortened and if developed further could streamline the process even further.

    Dr Swen Hoelder, who led this work at ICR, London, said:

    “In this study we show how computer simulation can be used to identify bromodomain inhibitors, an exciting and emerging class of epigenetic cancer targets.

    “The ICR’s Cancer Therapeutics Unit has developed great expertise in computational screening, which is quickly becoming a viable option for drug discovery and helps to save time and resources. Together with our collaborators at the SGC we are now working on the discovery of other bromodomain inhibitors.”

    Related news : ICR also launched CanSAR 2.0 - World's largest oncology database gets artificial intelligence recently

    Further resources : You can also download hundreds of computational software here.
    • Arul Prakash

      Article by Arul Prakash

      Editor and founder of BiotechCareer.Org. He is an Industrial Biotechnologists and also a web developer, gooner, blogger, and foodie.

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