Lithospermum erythrorhizon (LE) is known in Korean traditional medicine for its potent therapeutic effect and antiviral activity. Currently, coronavirus (COVID-19) disease is developing global pneumonia. A precise study of the infection and molecular pathway is therefore obviously important. Compounds of LE were identified from natural product activity and species source (NPASS) database and screened by SwissADME. Genes interacted with the compounds were selected using the Similarity Ensemble Approach (SEA) and Swiss Target Prediction (STP). PubChem was used to classify genes linked to COVID-19. The Venn graph picked the overlapping genes. STRING built the networking of genes, and the pathways were visualized in a bubble chart. The binding afinity between compounds and key genes was evaluated by AutoDockTools and PyMOL. NPASS revealed a total of 85 compounds from LE which interacted with 1,262 genes (SEA and STP), and 249 common genes were picked. The established Venn diagram between 249 genes and 356 COVID-19 genes exposed 19 overlapping genes. The bubble chart exhibited that MAPK signaling pathway inactivation could be a key mechanism for LE against COVID-19. Three key genes (RELA, TNF, and VEGFA) related to the MAPK were identified, and compounds related to each gene were methyl 4-prenyloxycinnamate, tormentic acid, and eugenol, respectively. The interaction of these compounds with key genes showed a promising binding affinity with a strong binding value. In all, the therapeutic impact of LE revealing the bioactive compounds and mechanisms indicates that LE against COVID-19 can be greatly supported by this study.

Promising bioactive compounds and mechanisms of lithospermum erythrorhizon against COVID-19 through network pharmacology

ACS Fall 2021

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