Article
Molecular dynamics approaches estimate the binding energy of HIV-1 integrase inhibitors and correlate with in vitro activity.
Antimicrobial agents and chemotherapy - 1 Jan 2012
Johnson Barry C, Métifiot Mathieu, Pommier Yves, Hughes Stephen H
Abstract excerpt
The design of novel integrase (IN) inhibitors has been aided by recent crystal structures revealing the binding mode of these compounds with a full-length prototype foamy virus (PFV) IN and synthetic viral DNA ends. Earlier docking studies relied on incomplete structures and did not include the contribution of the viral DNA to inhibitor binding. Using the structure of PFV IN as the starting point, we generated a...
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