A search algorithm that accounts for the flexibility of the molecular docking sites is at the core of the McCammon group's relaxed complex scheme (RCS).

After studying neuraminidase flexibility, the researchers created a virtual library of drug-like molecules by mixing and matching parts of various FDA-approved drugs. p

The information gained from the RCS simulations was used to identify molecules in this new library that would best inhibit neuraminidase function.

Six compounds were predicted to inhibit neuraminidase better than FDA-approved drugs such as oseltamivir, peramivir and zanamivir.

The computer data also suggests that some of these compounds may target other parts of the neuraminidase protein. The ability to target these additional parts of the neuraminidase protein could prove useful if the new viruses develop resistance to current therapies.

Source: American Society for Cell Biology