Figure 2 | Scientific Reports

Figure 2

From: Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach

Figure 2

(a) The spatial overlap of binding modes for various high affinity compounds for PLpro. The ligands having binding free energies less than \(-\) 9.0 kcal/mol were chosen. (b) Comparative binding mode of the best binder with that of inhibitor N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide (GRM) of PLpro enzyme of SARS-CoV-1 based on 3MJ5 crystal structure. GRM is shown in green color.

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