Identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens: A molecular docking study

[Display omitted] •Antivirals against SARS-CoV-2 are needed.•The papain-like protease represents an important target for antivirals.•We investigated tropane alkaloids from Schizanthus porrigens.•By molecular docking and MS simulations we identified two leads.•Shizanthine Z has favorable ADME properties and can be considered a lead. This paper presents identification of potential inhibitors of SARS-CoV-2 papain-like protease from tropane alkaloids from Schizanthus porrigens, using molecular docking method. Binding affinities were compared with those obtained with Lopinavir as a SARS-CoV-2 papain-like protease inhibitor. Overall, our findings indicate that Schizanthine Z binds to the SARS-CoV-2 papain-like protease with relatively high affinity and favorable ADME properties. Therefore, Schizanthine Z may represent an appropriate compound for further evaluation in antiviral assays.