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World Community Grid launches FightAIDS@Home  |
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AIDS is perhaps the most devastating epidemic of our time. Approximately 42 million people around the world are living with HIV or AIDS, and just under 14,000 new cases of HIV infections occur every single day. About 95 percent of all AIDS cases occur in the world's poorest countries; its growing impact on the developing nations of the world is both tragic and destabilizing.
Currently, there is no cure in sight, only treatment with a variety of drugs. The development of effective, inexpensive and robust therapies against HIV, the causative agent of AIDS, has the potential to reverse the downward health and economic impacts of this epidemic.
In an effort to discover therapies that will treat AIDS, World Community Grid announced on November 21st that it would run FightAIDS@Home, as the second project to take advantage of the computer power of World Community Grid.
FightAIDS@Home is sponsored by The Scripps Research Institute, which is studying computational ways to design new anti-HIV drugs based on molecular structure. It has been demonstrated repeatedly that the function of a molecule — a substance made up of many atoms — is related to its three-dimensional shape. Scripps' target is HIV protease ("pro-tee-ace"), a key molecular machine of the virus that when blocked stops the virus from maturing. These blockers, known as "protease inhibitors," are thus a way of avoiding the onset of AIDS and prolonging life. Scripps is using computational methods to identify new candidate drugs that have the right shape and chemical characteristics to block HIV protease. This general approach is called "Structure-Based Drug Design," and according to the National Institutes of Health's National Institute of General Medical Sciences, it has already had a dramatic effect on the lives of people living with AIDS.
Even more challenging, HIV is a "sloppy copier," so it is constantly evolving new variants, some of which are resistant to current drugs. It is therefore vital that scientists continue their search for new and better drugs to combat this moving target.
While scientists are able to determine by experiment the shapes of a protein and of a drug separately, they are not always able to do so for the two together. If scientists knew how a drug molecule fit inside the active site of its target protein, chemists could see how they could design even better drugs that would be more potent than existing drugs.
"The computational challenges in approaching this problem are the vast number of possible mutations that may occur, and the huge number of possible chemical compounds that might be tested against them," said Dr. Arthur J. Olson, Anderson Research Chair Professor, Department of Molecular Biology at the Scripps Research Institute. "The new World Community Grid project will run millions upon millions of docking computations to evaluate potential interactions between compounds and mutant viral proteins."
World Community Grid's FightAIDS@Home project runs a software program called AutoDock, which was developed in Dr. Olson's laboratory. AutoDock is a suite of tools that predicts how small molecules, such as drug candidates, might bind or "dock" to a receptor of known 3D structure. AutoDock is used on World Community Grid to dock large numbers of different small molecules to HIV protease, so the best molecules can be found computationally, selected and tested in the laboratory for efficacy against the virus, HIV.
"There is ... an important need to improve existing drugs and develop new therapies that have fewer side effects, are less vulnerable to mutation, longer lasting and have a higher efficacy against HIV," said Dr Sibusiso Sibisi, President and CEO of South Africa's Council for Scientific and Industrial Research (CSIR). "The goals of the World Community Grid project on FightAIDS@Home are therefore widely acclaimed. For South Africa, which has a high number of HIV-infected persons, the potential outcomes of the project are very relevant and necessary."
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