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From

Computational Insights into the Drug Repurposing and Synergism of FDA-approved Influenza Drugs Binding with SARS-CoV-2 Protease against COVID-19

Shazia Parveen, Rua B. Alnoman, Abrar A. Bayazeed, Alaa M. Alqahtani

American Journal of Microbiological Research. 2020, 8(3), 93-102 doi:10.12691/ajmr-8-3-3
  • Figure 1. Chemical structures of investigated FDA-approved influenza drugs
  • Figure 2. Bioavailability radar plot of drug (a) Baloxavir, (b) Oseltamivir, (c) Peramivir and (d) Zanamivir. POLAR (polarity), LIPO (lipophilicity), INSOLU (solubility), FLEX (flexibility), and INSATU (saturation)
  • Figure 3. Molecular docking interaction of (a) Baloxavir, (b) Oseltamivir, (c) Peramivir and (d) Zanamivir displaying amino acids residues with SARS-CoV-2 (COVID-19) (PDB ID: 6LU7) and SARS HCoV (PDB ID: 6NUR)
  • Figure 4. Bar graph representing the binding energies (Kcal/mol)
  • Figure 5. DFT-optimized geometry of (a) Baloxavir, (b) Oseltamivir, (c) Peramivir and (d) Zanamivir
  • Figure 6. HOMO-LUMO energy of optimized structure of (a) Baloxavir, (b) Oseltamivir, (c) Peramivir and (d) Zanamivir