Rex Lovrien, Principal Investigator

Ligand Design for Virus Removal (Computer Assisted Design)

  This research was expected to generat designs for ligands that interact with virus surface sites, enabling co-precipitation of viruses for removing them on large scale from cell cultures and blood samples. Two primary categories of information and computer modeling were needed:

1. a search for binding forces and optimum molecular ligand shapes that must bind to the virus target, and

2. taking into account the structural features, packing, kinds, and magnitudes of forces expressed by target sites on viruses, to promote mutual association (binding) of viruses with ligands.

  After the binding step, the complexes were expected to form an optimum lattice-a macrostructure-expel some water, aggregate, and precipitate. Most of the basic data for modeling and viewing virus surface protein sites at the atomic-molecular level were to be obtained from the Protein Data Bank (PDB). Once the virus surface protein structures were optimized and visualized, ligands fitting both virus targets and the co-precipitating lattice could then be designed. Also, the ligands for the laboratory experiment with critical viruses were to be synthesized at the same time. Because of the large amount of information and detail pertaining to certain virus surface proteins, these researchers projected the need to carry on computer searching, imaging, and molecular maneuvering with virus surface protein oligopeptides, in order to form co-precipitates with candidate ligands.