In silico identification of potential inhibitors of key sars-cov-2 3cl hydrolase (mpro) via molecular docking, mmgbsa predictive binding energy calculations, and molecular dynamics simulation

HIGHLIGHTS

• who: M. Iqbal Choudhary et al. from the Biological Sciences, University of Karachi, Karachi, Pakistan, HEJ. Research Institute of Chemistry have published the Article: In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation, in the Journal: PLOS ONE
• what: From the present study, it can be inferred that the computational methods can efficiently identify the inhibitors of a key enzyme/ protein of SARS-CoV-2, which is currently a global epidemic.
• future: From this study it . . .
  

   

  

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