Molecular Docking Study of Several Antiviral Drugs to Defeat Covid-19


  • Jasdev S. Tuteja Devi Ahilya Vishwavidyalaya
  • Priti Patidar Devi Ahilya Vishwavidyalaya
  • Shilpa E. Mathew Devi Ahilya Vishwavidyalaya
  • Anil Prajapati Devi Ahilya Vishwavidyalaya



Molecular Docking, Corona Virus, PDB, Molegro Virtual Docker


Corona virus is one of the significant pathogens that destructs the human respiratory functioning. Deaths and casualties caused by coronaviruses (CoVs) include the severe acute respiratory syndrome (SARS)-CoV and the Middle East respiratory syndrome (MERS)-CoV. The aim of the work was to compare several antiviral drugs and find out which is the most active drug that might be used in treatment for COVID -19. In this study Molecular Docking approach was used to determine the binding affinities of 62 antiviral molecules. The study was carried out using Molegro Virtual Docker 6.0 with PDB 2GTB procured from RCSB Protein Data Bank. Simeprevir and Telaprevir were discovered to be most potent having high MolDock and Rerank scores of -225.158, -78.4383 and -209.467, -136.155 respectively. Further studies may be conducted to design more potent analogue and defeat COVID-19.

Author Biographies

Jasdev S. Tuteja, Devi Ahilya Vishwavidyalaya

School of Pharmacy, Devi Ahilya Vishwavidyalaya, Takshashila Campus, Ring Road, Indore - 452 020.

Priti Patidar, Devi Ahilya Vishwavidyalaya

School of Pharmacy, Devi Ahilya VishwaVidyalaya, Takshashila Campus, Ring Road, Indore - 452 020.

Shilpa E. Mathew, Devi Ahilya Vishwavidyalaya

School of Pharmacy, Devi Ahilya VishwaVidyalaya, Takshashila Campus, Ring Road, Indore - 452 020.

Anil Prajapati, Devi Ahilya Vishwavidyalaya

School of Pharmacy, Devi Ahilya VishwaVidyalaya, Takshashila Campus, Ring Road, Indore - 452 020.


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