Health IT

Stony Brook University’s Center researchers want to understand an essential HIV protein between two known conformations. They are using computers for explaining the exposure of HIV to a class of drugs known as protease inhibitors.



The pills, small molecule drugs usually proteins, work by gulping cellular machinery. This happens because both proteins and drug molecules have specific shapes. These drugs can be identified by finding molecules that fit into crevices or cavities in the protein. Researchers, usually make crystals of proteins to examine the shape of these crevices. Then design the molecule, which can fit the protein.



Crystal’s structure will help in case of HIV protease. In this form, the cavities and crevices in the protein were very small.



Stony Brook’s Carlos Simmerling is using a supercomputer to model how HIV protease switched between two shapes and make confirmed where cavities are wide. This will reveals how drugs like Kaletra and Viracept fit into the protein and stop it from working.



Via : eweek