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<p>The strategy in virtual screening of anti-viral and anti-malarial databases for possible therapeutic effects would be to identify promising drug molecules against coronavirus infection disease (COVID-19). This study aims to identify potential inhibitors of the SARS-CoV-2 main protease (Mpro) through an in-silico screening of FDA-approved antiviral and antimalarial drugs. Quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulations were employed to evaluate the binding affinity and stability of selected antiviral (lopinavir, remdesivir, adefovir, and oseltamivir) and antimalarial (mepacrine, quinine, chloroquine, and hydroxychloroquine) compounds against Mpro (PDB ID: 6LU7). Docking results revealed favourable interactions of several compounds within the active site of Mpro, indicating their inhibitory potential. Further validation through 150&#xa0;ns MD simulations demonstrated stable protein–ligand complexes, supporting strong and persistent binding within the protease pocket. Overall, this comparative computational analysis suggests that selected antiviral and antimalarial drugs may serve as promising candidates for repurposing against SARS-CoV-2, providing a basis for further experimental investigation.</p>

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Molecular Dynamics and Quantum Chemical Studies on the Inhibition of SARS-CoV-2 MPro: Potentials of Anti-malarial Versus Anti-viral Drugs

  • 期刊论文

  • 发表日期：

    2026年4月21日

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  • Ambrish Kumar Srivastava,
  • Abhishek Kumar,
  • Harshita Srivastava,
  • Neeraj Misra

摘要

The strategy in virtual screening of anti-viral and anti-malarial databases for possible therapeutic effects would be to identify promising drug molecules against coronavirus infection disease (COVID-19). This study aims to identify potential inhibitors of the SARS-CoV-2 main protease (Mpro) through an in-silico screening of FDA-approved antiviral and antimalarial drugs. Quantum chemical calculations, molecular docking, and molecular dynamics (MD) simulations were employed to evaluate the binding affinity and stability of selected antiviral (lopinavir, remdesivir, adefovir, and oseltamivir) and antimalarial (mepacrine, quinine, chloroquine, and hydroxychloroquine) compounds against Mpro (PDB ID: 6LU7). Docking results revealed favourable interactions of several compounds within the active site of Mpro, indicating their inhibitory potential. Further validation through 150 ns MD simulations demonstrated stable protein–ligand complexes, supporting strong and persistent binding within the protease pocket. Overall, this comparative computational analysis suggests that selected antiviral and antimalarial drugs may serve as promising candidates for repurposing against SARS-CoV-2, providing a basis for further experimental investigation.