Virtual screening of anti-hiv1 compounds against sars-cov-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis

HIGHLIGHTS

• who: Mahesha Nand from the Centre Kumaun University have published the research: Virtual screening of anti-HIV1 compounds against SARS-CoV-2: machine learning modeling, chemoinformatics and molecular dynamics simulation based analysis, in the Journal: Scientific Reports Scientific Reports
• how: Their hydrogen_bonding profile showed that they can bind very tightly with 3CLpro whereas the SASA analysis results showed that they have least exposed surface area comparing with the reference ligand which indicates their stability as complex with 3CLpro. Root Mean Square Deviation (RMSD) values were calculated to compare the accuracy of the predictions of the . . .
  

   

  

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