Using Spherical Harmonic Virtual Screening Tools to Compare and Classify HIV Entry Inhibitors for the CXCR4 and CCR5 Co-Receptors

HIV entry inhibitors have emerged as a new generation of anti-retroviral drug that block viral fusion with the CXCR4 and CCR5 membrane co-receptors. In the last few years, many such entry inhibitors have been developed, and several are currently in clinical trials. However, because no crystal structures for the co-receptor proteins are available, the binding modes of the known inhibitors within the coreceptor extracellular pockets need to be analyzed using site-directed mutagenesis and computational experiments.