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The Suggestion of the Drug for COVID-19 with Molecular Docking
  • reihaneh sabbaghzadeh
reihaneh sabbaghzadeh
Hakim Sabzevari University
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Abstract

Coronaviruses (CoV) were reported from Wuhan, China that also transferred from animals to humans. The SARS-CoV-2 spike protein directly binds to the host cell surface ACE2 receptor helping virus entry and replication. The amino acid positions introduced in 2019-nCoV were the corresponding residues in HIV-1 gp120 and HIV-1 Gag. No SARS‐CoV‐2 therapeutics were available, even if some treatment options have been published which await acceptance. The Autodock software version 1.5.6 and viva were used for the molecular docking process. LIGPLOT software was used for the molecular docking courses. This program automatically generates schematic diagrams of protein-ligand interactions for a given protein in a PDB file (Figure 2). Residues are identical in all seven drugs. The interactions complex between SARS-CoV-2 spike protein complex and seven suggestion drug was done. Binding energies on kcal/mol, hydrogen bonds, and hydrophobic interactions were calculated. Anakinra is proposed because the only structure that interacts with SARS-CoV-2 spike protein by simulation via software.