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Neutron studies of HIV inhibitors reveal new areas for improvement
Date:8/14/2013

nstrument at the ILL.

The neutron studies revealed a very different picture to that inferred from the X-ray studies which had overplayed the importance of many of the hydrogen bonds. In fact the team found only two really strong hydrogen bonds between the drug and the HIV enzyme. Whilst this might seem concerning, it actually presents drug designers with a set of new potential sites for the improvement of the drug's surface chemistry to significantly strengthen the binding, thereby increasing the effectiveness of the drugs and reducing the necessary dosages.

Based on their new understanding the team proposed a number of next steps to make these improvements, including:

  • Replacing weaker bonds with a greater number of stronger hydrogen bonds - Now it is known that many of the bonds are actually weak and water-mediated, drug designers should look to replace these with stronger hydrogen bonds. This could be done by changing certain functional groups in the drug chemical structure in order to expel water currently filling the holes.

  • Improving the strength of the existing hydrogen bonds - For example lowering the pKa (the ability or tendency of a compound to lose its hydrogen atoms) of certain chemical groups of the drug to make it more similar to that of the enzyme would make the hydrogen atoms in the bond equidistant between the two compounds, resulting in a stronger interaction.

The findings in this latest paper may also help address one of the biggest issues in combating HIV infection - drug resistance. The natural evolution of the virus over time can weaken the binding, a process which is actually sped up by the introduction of the drugs themselves. One way round this would be to improve the binding of the inhibitor with the main-chain atoms of the virus's protease (rather than its side chains). Before this latest study it was thought the potential for advances in this area was limited because the hydrogen bond intera
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Contact: Jenny Chapman
jenny@proofcommunication.com
Georgia State University
Source:Eurekalert

Page: 1 2 3 4

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