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Methylxanthines as Potential Inhibitor of SARS-CoV-2: an In Silico Approach.

Rajan Rolta1, Deeksha Salaria1, Bhanu Sharma1

  • 1Faculty of Applied Sciences and Biotechnology, Shoolini University, Solan, Himachal Pradesh India.

Current Pharmacology Reports
|March 14, 2022
PubMed
Summary

Theophylline, a methylxanthine, effectively binds to key SARS-CoV-2 proteins, showing potential as a safe and effective antiviral inhibitor. This study supports methylxanthines for developing new treatments against COVID-19 and similar viral infections.

Keywords:
6M3MAutoDock VinaMD simulationMain protease (6LU7)MethylxanthinesSARS-CoV-2 spike protein (6LZG)

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Area of Science:

  • Computational chemistry and molecular modeling
  • Virology and drug discovery

Background:

  • SARS-CoV-2 infection poses a significant global health threat.
  • Identifying novel therapeutic agents with high efficacy and safety is crucial.

Purpose of the Study:

  • To evaluate the binding affinity of various methylxanthines to critical SARS-CoV-2 proteins.
  • To assess the stability and safety of methylxanthines as potential SARS-CoV-2 inhibitors.

Main Methods:

  • Molecular docking simulations using AutoDock Vina to determine binding affinities.
  • Molecular dynamics simulations with GROMACS and Desmond to analyze complex stability.
  • Toxicity prediction using Protox II software.

Main Results:

  • Theophylline exhibited the strongest binding affinity to SARS-CoV-2 Spike protein (6LZG), main protease (6LU7), and nucleocapsid protein (6M3M).
  • Molecular dynamics simulations confirmed the stable interaction of theophylline within the binding pockets of these viral proteins.
  • Methylxanthines demonstrated favorable safety profiles with high LD50 values compared to chloroquine.

Conclusions:

  • Theophylline is a promising candidate for inhibiting SARS-CoV-2 replication.
  • Methylxanthines represent a safe and potentially effective class of compounds for developing antiviral therapies.
  • This research provides a foundation for further investigation into methylxanthines for treating viral infections.