Drug repurposing

[키워드] affecting amino acid residue Analysis analyzed antibiotic anticancer Antiviral agents approach binding free energy binding interactions carried category China computational method conformational coronavirus coronavirus disease COVID-19 database determine docked docking scores drug Drug discovery Drug repurposing DrugBank database drugs E-pharmacophore hypothesis Effectiveness evaluate exhibited experimental drug Features generate human-to-human transmission hydrophobic interaction Hypothesis identity in vitro study in vivo inhibitor Interaction M pro MERS-CoV MM/PBSA molecular docking molecular dynamics Molecular dynamics simulation novel Novel coronavirus novel coronavirus disease Potential treatment repurposing required retrieved RMSD RMSF SARS-CoV SARS-CoV-2 SARS-CoV-2 main protease screened Screening selected sequence Seven simple specific treatment Spread stability suggested targeting the disease Treatment Virtual screening were used
[DOI] 10.3390/biology10010002 PMC 바로가기 [Article Type] Article