We use computational approaches based on molecular dynamics and Monte Carlo simulations to design and optimize broad-range antiviral therapeutics with specific multivalent binding. The drugs are either 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 multiple viruses. These drugs provide certain matching to the viral architectures, but they are also generic enough and usable in different viruses. Other therapeutic systems are based on hyperbranched systems with attached peptides that are capable binding to different proteins in selected viruses. With our computational techniques we optimize both the therapeutic architectures and their ligands based on sulfonated groups or optimized peptides. Selected therapeutics are tested experimentally by our collaborators.

Optimized therapeutics with a specific multivalent binding

ACS Spring 2022

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