We use computational approaches based on molecular dynamics and Monte Carlo simulations to design and optimize broad-range antiviral therapeutics with multivalent binding. One type of drugs is based on sulfonated hyperbranched systems with different architectures that are meant to mimic heparan sulfate molecules which are used in the initial steps of binding by many viruses. These drugs provide certain matching to the viral architectures, but they are also generic enough and usable in different viruses. The other therapeutic systems are based on hyperbranched systems with attached generic peptides that are capable binding to multiple proteins in selected viruses. Using computational techniques, we optimize the therapeutic architectures and attached ligands based on sulfonated groups or generic peptides. Selected therapeutics are tested experimentally by our collaborators.

Broad-range Therapeutics with Optimized Multivalent Binding

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.