Washington: Researchers have identified specific molecules which they claim could block the means by which the deadly HIV spreads by taking away its ability to bind with other proteins.
Using computer simulations, an international team tested more than 100 carbon fullerene, or C60 derivatives to see if they could be used to inhibit a strain of the virus, HIV-1 PR, by attaching themselves to its binding pocket.
"We began thinking about a very simple experiment to calculate the binding efficiency of a molecule in the HIV pocket, then calculate that for a series of molecules, decide which one is best, make that molecule in real life and see if it correlates.
Using simulations to narrow down a collection of fullerenes to find the good ones is "the least time-consuming low-cost procedure for efficient, rational drug design," according to the researchers.
In fact, through their "in-silico," or computer-based, calculations, they found two good fits among the fullerene derivatives tested and are now working to enhance their binding properties to get that perfect molecule, one that sticks "like Velcro" to the virus and can be fine-tuned for various strains.
The findings are published in the 'Journal of Chemical Information and Modeling'.
Using computer simulations, an international team tested more than 100 carbon fullerene, or C60 derivatives to see if they could be used to inhibit a strain of the virus, HIV-1 PR, by attaching themselves to its binding pocket.
"We began thinking about a very simple experiment to calculate the binding efficiency of a molecule in the HIV pocket, then calculate that for a series of molecules, decide which one is best, make that molecule in real life and see if it correlates.
Using simulations to narrow down a collection of fullerenes to find the good ones is "the least time-consuming low-cost procedure for efficient, rational drug design," according to the researchers.
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In fact, through their "in-silico," or computer-based, calculations, they found two good fits among the fullerene derivatives tested and are now working to enhance their binding properties to get that perfect molecule, one that sticks "like Velcro" to the virus and can be fine-tuned for various strains.
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The findings are published in the 'Journal of Chemical Information and Modeling'.
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