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De Novo Design of an HIV-1 Gp 120 Inhibitor

Images courtesy Ho Ki FungThe NMR structure of the HIV-1 gp120-CD4-CCR5 complex was employed as the flexible design template for the de novo design of a gp 120 inhibitor by optimizing the residues of CCR5. The flexibility of the V3 loop of gp120 is modeled by overlaying other NMR structures for the loop on top of the original single complex structure. The inhibitor is supposed to block coreceptor (CCR5 or CXCR4) binding, which is a crucial step in the viral infection process.

For more infomation about Professor Floudas' research please see the Computer-Aided Systems Laboratory site.