Network pharmacology integrated molecular docking reveals the potential of Hypericum japonicum Thunb. ex Murray against COVID-19

Abstract

Coronavirus disease 2019 (COVID-19) is an acute respiratory infection caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). However, there are still no specific treatments. Recently, traditional Chinese medicine (TCM) was proposed as a potential therapeutic strategy for the prevention and treatment of COVID-19. The present study aims to explore the potential of Hypericum japonicum Thunb. ex Murray against COVID-19 based on network pharmacology and molecular docking methods. Potential targets of H. japonicum were collected from available databases for protein–protein interaction analysis. Further GO and KEGG pathway analysis were performed to reveal the corresponding mechanism. Molecular docking was employed to evaluate the binding energy between the components in H. japonicum and three target proteins (ACE2, Mpro and PLP). Finally, a total of 45 core targets were screened. GO and KEGG pathway analysis revealed that several key pathways were involved in the potential beneficial effects of H. japonicum against COVID-19. Molecular docking results showed that most components in H. japonicum have a binding affinity to ACE2, Mpro and PLP molecules less than −5 kcal/mol, indicating good binding capacity to these target proteins. Vincetoxicoside B, bijaponicaxanthone and quercetin possess the top binding activity to ACE2, Mpro and PLP, respectively. The molecular docking results and the traditionally known possible functions of H. japonicum, including stabilizing blood oxygen environment, preventing inflammatory storms, regulating immune response and inhibiting viral infections, hereby indicate the potential of H. japonicum against COVID-19.

Keywords:

• Hypericum japonicum
• COVID-19
• network pharmacology
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The data supporting the findings reported in this study are available from the corresponding author upon reasonable request.

Additional information

Funding

This research was supported by Guangzhou Institute of Respiratory Health Open Project (Funds provided by China Evergrande Group) (grant no. 2020GIRHHMS15).