Why the study?
Six old drugs selected from the DrugBank database were promising for the treatment of SARS-CoV-2 infection, but their inhibitory capabilities on ACE2 and the viral main protease needed examination.
Answers are grounded in this paper and cite their sources.
Molecular docking simulations suggest that Clevudine, Triazavirin, and other selected drugs have potential inhibitory effects on SARS-CoV-2 main protease and ACE2.
Inhibitory capabilities of six old drugs selected from the DrugBank database including Losartan, Triazavirin, TMC‐310911, Verapamil, Clevudine and Elbasvir, which are promising for the treatment of an infectious disease caused by SARS‐CoV‐2, were examined on the host receptor Angiotensin‐converting enzyme 2 (ACE2) and the main protease (PDB6LU7) of SARS‐CoV‐2 using molecular docking simulation. Results reveal that both proteins ACE2 and PDB6LU7 are in strong inhibition by the drugs and the inhibitory effectiveness is in the order: Clevudine > Triazavirin > TMC‐310911 > Elbasvir > Losartan > Verapamil. In particular, the inhibitability highly correlates with the average docking score energy of inhibitory complexes, and drug‐protein active interactions. Regarding inhibitory ligands, their polarizability, molecular size, and dispersion coefficient logP are also significant indicators for inhibition potential. The drugs are suggested as valuable resources for selecting potential pharmaceuticals to prevent SARS‐CoV‐2 invasion into human body given theoretical demonstration of molecular docking simulation.
No takes yet. Share an insight, caveat, or question.
My et al. (2020) studied this question.
Synapse has enriched 10 related papers. Consider them for comparative context: