Chlorogenic acid, a natural product as potential inhibitor of COVID-19: virtual screening experiment based on network pharmacology and molecular docking

Abstract

Chlorogenic acid (CGA) is a potential inhibitor of Coronavirus Disease 2019 (COVID-19). ACE2 and its co-expressed proteins are SARS-CoV-2 receptors, which have been linked to SARS-CoV-2 infection and considered as the key target of SARS-CoV-2 in entering target cells. Here, network pharmacology was used to investigate the mechanism by which CGA affected COVID-19. A total of 70 potential targets related to the treatment of COVID-19 were obtained, among which NFE2L2, PPARG, ESR1, ACE, IL6, and HMOX1 might be the main potential targets. Finally, CGA and potential target proteins were scored by molecular docking, and the prediction results of network pharmacology were preliminarily verified. Moreover, CGA had potential anti-SARS-CoV-2 activity via integrating three common receptors in clinical practice compared with clinical trial drugs registered for the treatment of COVID-19, as shown by molecular docking. The mechanism of CGA against COVID-19 was initially investigated using network pharmacology, followed by molecular docking.

Graphical Abstract

Keywords:

• Chlorogenic acid
• COVID-19
• mechanism
• network pharmacology
• molecular docking

Disclosure statement

The authors declare that there are no conflicts of interest.

Additional information

Funding

This work was supported by National Natural Science Foundation (no. 81903922, 81973573, and 81973569), National Key Research and Development Program of China (no. 2017YFC1703904), Project First-Class Disciplines Development of Chengdu University of Traditional Chinese Medicine (CZYJC1903), and Xinglin Scholar Research Premotion Project of Chengdu University of TCM (CXTD2018015 and CXTD2018020).