In Silico Identification of Potentially Effective Herbal In-hibitors of SARS-Cov-2 Main Protease by Virtual Screening Method

The COVID-19 pandemic is a global health emergency caused by SARS-CoV-2. Unfortunately, no effective drugs have been found to date. There is also a major need for new therapies to treat this disease. The main protease is an attractive drug target among coronaviruses due to its important role in the processing of viral RNA-translated polyproteins. Objective of This study was conducted to screen data-bases of herbal compounds for potential main protease inhibitors.

Natural products from 3 database banks were first tested and filtered by ADME / toxicity, then their molecular energy was minimized, and finally, they were docked into the SARS-CoV-2 main protease and compared with indinavir.

The binding energies of 6570 molecules from different herbal compounds comprising databases were tested and five of the molecules with the highest binding energies for SARS-CoV-2 main protease docking were selected and key interactions were studied.

In conclusion, five herbal compounds including Sodwanone B, Cyclo-mulberrin, and a glycosylated derivative of kaempferol had lower docking energy com-pared to indinavir and were suggested for further research.