Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19

Jia Huang; Xiaobo Zhou; Yiyi Gong; Jun Chen; Yali Yang; Ke Liu

doi:10.21037/atm-22-51

Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19

Ann Transl Med. 2022 Feb;10(4):174. doi: 10.21037/atm-22-51.

Authors

Jia Huang^#^{1

2}, Xiaobo Zhou^#¹, Yiyi Gong^#², Jun Chen¹, Yali Yang¹, Ke Liu¹

Affiliations

¹ Department of Dermatology, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, Shanghai, China.
² Department of Dermatology, Huashan Hospital, Fudan University School of Medicine, Shanghai, China.

^# Contributed equally.

Abstract

Background: Asiaticoside (AS) is a saponin extracted from the traditional Chinese herbal medicine Centella Asiatica, which has the effects of reducing inflammatory infiltration and anti-oxidation in pneumonia and combating pulmonary fibrosis. We hypothesize that AS might have therapeutic potential for the treatment of the coronavirus disease 2019 (COVID-19). With the help of network pharmacology and molecular docking techniques, this study discussed the underlying molecular mechanism of AS in the treatment of COVID-19.

Methods: The molecular structure of AS was obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) system. The targets of AS were achieved using PharmMapper, SwissTargetPrediction, and the Comparative Toxicogenomics Database (CTD). The targets corresponding to COVID-19 were obtained using GeneCards, Online Mendelian Inheritance in Man (OMIM), and CTD database. Then, a target protein-protein interaction (PPI) network was formed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database. A network of AS, COVID-19, and their co-targets was built using Cytoscape. Afterwards, the co-targets were analyzed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Moreover, the predictions of crucial targets were further investigated by performing molecular docking with AS.

Results: A total of 45 core targets of AS were found to be engaged in the pathogenesis of COVID-19. The KEGG enrichment analysis indicated that AS might be protective against COVID-19 through inflammation- and immune-related signaling pathways, including interleukin-17 (IL-17) signaling, T helper 17 (Th17) cell differentiation pathway, Coronavirus disease-COVID-19, MAPK, the PI3K-Akt signaling pathway, and so on. The results of molecular docking showed that AS had a high affinity with those core targets.

Conclusions: The beneficial effect of AS on COVID-19 might be through regulating multiple immune or inflammation-related targets and signaling pathways.

Keywords: Coronavirus disease 2019 (COVID-19); asiaticoside (AS); molecular docking; network pharmacology.