# Computational modeling of broad-spectrum non-toxic antiviral nanoparticles with a virucidal inhibition mechanism

> **NIH NIH R03** · UNIVERSITY OF TEXAS EL PASO · 2020 · $75,500

## Abstract

Project Summary/Abstract
Viral infections kill millions of people every year. Current antiviral drugs have many limitations, including non-
specificity for viral proteins that can result in host toxicity, drug resistance that develops through rapid virus
mutations, and the lack of a broad-spectrum applicability. There is a critical need to develop broad-spectrum
and non-toxic antiviral therapeutics. One promising approach is to use virucidal materials as therapeutics,
which can cause irreversible viral deactivation. Recently, it was observed that nanoparticles with long and
flexible ligands mimicking a virus cell receptor heparan sulfate proteoglycans (HSPG), a common cell receptor
for many viruses, allow for effective viral association and eventually lead to irreversible deformation of many
HSPG-targeting viruses. These nanoparticles were shown to be active ex vivo in human cervicovaginal
histocultures infected by herpes simplex virus 2 and in vivo in mice infected with respiratory syncytial virus. In
this proposal, we will use atomistic molecular dynamics simulations to examine these novel virucidal materials
jointly with experimental collaborators, with these aims: 1) Determine the molecular origin of virucidal activity of
HSPG-mimicking ligated metal core nanoparticles, resulting in irreversible deformations of viruses upon
binding; 2) In collaboration with experimentalists, determine the virucidal mechanisms of newly developed
HSPG-mimicking ligated nanoconstructs with molecular cores and aid in their optimal design. In particular, we
will explore how ligand charge, length, and chemistry affect interactions of the above materials with viral capsid
segments (focusing on HPV-16, whose capsid structure has been determined). Completion of the proposed
aims will reveal essential virucidal mechanisms of new materials, and will lead to determining the key principles
for the future design of related second generation virucidal substances.

## Key facts

- **NIH application ID:** 9823861
- **Project number:** 5R03AI142553-02
- **Recipient organization:** UNIVERSITY OF TEXAS EL PASO
- **Principal Investigator:** Lela Vukovic
- **Activity code:** R03 (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $75,500
- **Award type:** 5
- **Project period:** 2018-11-15 → 2021-10-31

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/9823861

## Citation

> US National Institutes of Health, RePORTER application 9823861, Computational modeling of broad-spectrum non-toxic antiviral nanoparticles with a virucidal inhibition mechanism (5R03AI142553-02). Retrieved via AI Analytics 2026-05-26 from https://api.ai-analytics.org/grant/nih/9823861. Licensed CC0.

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