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. 2020 Aug 5:1–20. doi: 10.1080/07391102.2020.1802346

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Figure 4. — Binding mode of top 4 candidate drugs to SARS-CoV-2 3CL^pro. A) tetracycline B) dihydroergotamine C) dutasteride, D) nelfinavir, and E) paliperidone. Docking position of each drug is shownat left panels. Proteins are shown in ribbon and drugs are shown with stick representations.20 ns MD simulations were performed and the frequency of interacting amino acid residues are shown in middle panels. Right panel shows the amino acid resides of the SARS-CoV-2 3CL^pro that interacts with drugs after molecular simulations. The following coloring scheme is used in figures: carbons are white, nitrogens are blue, oxygens are red, sulphurs are yellow, however, carbons in ligands are shown in cyan.