Curr Pharm Des
. 2020 Dec 10.
doi: 10.2174/1381612826666201210122726. Online ahead of print.
Silybin B and Cianidanol Inhibit M pro and Spike Protein of SARS-CoV-2: Evidence from in Silico Molecular Docking Studies
Rashi Srivastava 1 , Shubham Tripathi 1 , Sreepoorna Unni 2 , Arif Hussain 3 , Shafiul Haque 4 , Nandita Dasgupta 1 , Vineeta Singh 1 , Bhartendu Nath Mishra 1
Affiliations
- PMID: 33302853
- DOI: 10.2174/1381612826666201210122726
Abstract
Background: The main proteases (Mpro) and Spike Proteins (SP) of Severe Acute Respiratory Syndrome Coronavirus 2 (SARSCoV-2) play a major role in viral infection development by producing several non-structural proteins (nsPs) and penetrating the host cells respectively. In this study, the potential of in silico molecular docking-based drug repositioning approach was exploited for identifying the inhibitors of Mpro and SP of SARS-CoV-2.
Methods: A total of 196 compounds including various US-FDA-approved drugs, vitamins and their analogs were docked with Mpro (PDB IDs: 6YB7 and 6Y84), and the top six ligands were further tested for ADME properties followed by docking with SP (PDB IDs: 6LXT and 6W41).
Results: Out of 196 compounds, binding energy (DE) of Silybin B (6YB7: DE: -11.20 kcal/mol; 6Y84: DE: -10.18 kcal/mol; 6LXT






Conclusion: Silybin B and Cianidanol showed excellent binding and ADME properties compared with the currently endeavored drugs and can be exploited as therapeutic options against SARS-CoV-2 infection after experimental validation and clinical trials.
Keywords: COVID-19; Cianidanol; Fiboflavin; Mpro; SARS-CoV-2; Silybin B; Spike Protein.