Antiviral Drug-Protease Interaction Prediction

Abstract

This study presents a computational approach for predicting the interactions between viral proteases and antiviral drugs, with a focus on evaluating the antiviral potential of broad-spectrum drugs. By leveraging computer-aided drug design techniques, we systematically analyzed the binding capabilities of various antiviral compounds against multiple viral protease targets.

Method

• Structure-Based Analysis: Utilized crystal structures of viral proteases as targets
• Molecular Docking: Performed high-throughput docking simulations of antiviral compounds
• Binding Affinity Prediction: Estimated binding affinities using scoring functions and free energy calculations
• Broad-Spectrum Assessment: Evaluated drug candidates across multiple viral protease families

Key Results

• Broad-Spectrum Candidates: Identified antiviral drugs with potential activity against multiple viral proteases
• Binding Mechanism Insights: Characterized key binding interactions between drugs and proteases
• Repurposing Opportunities: Suggested drug repurposing candidates for emerging viral threats
• Computational Pipeline: Established a scalable pipeline for antiviral drug assessment

BibTeX

@article{ren2023computer,
  title={Computer-aided prediction of the interactions of viral proteases with antiviral drugs: antiviral potential of broad-spectrum drugs},
  author={Ren, Pengxuan and Li, Shiwei and Wang, Shihang and Zhang, Xianglei and Bai, Fang},
  journal={Molecules},
  volume={29},
  number={1},
  pages={225},
  year={2023}
}