Phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin converting-enzyme 2 (ACE2)

Netra P Neupane, Abhishek K Karn, Imdad H Mukeri, Amita Verma*

Bioorganic and Medicinal Chemistry Research Laboratory, Department of Pharmaceutical  Sciences, SIHAS, Sam Higginbottom University of Agriculture, Technology & Sciences, Allahabad, UP, India, 211007

The outbreak of COVID-19 created unprecedented strain in the healthcare system. Various research revealed that COVID-19 main protease (Mpro) and human angiotensin-converting enzyme receptor 2 (ACE2) is responsible for viral replication and entry into the human body respectively. Blocking the activity of these enzymes gives a potential therapeutic target of the COVID-19. The objective of the study was to explore the phytochemicals from Ageratina adenophora against SARS-CoV through in-silico studies. In this study, 34 phytochemicals of A. adenophora were docked with Mpro and ACE2 through AutoDock Tools-1.5.6 and their binding affinity was studied. Furthermore, 5-β-glucosyl-7-demethoxy-encecalin (GDE) and 2-oxocadinan-3,6(11)-dien-12,7-olide (BODO) were found to be a potential blocker with excellent binding affinity with Mpro and ACE2 than its native inhibitor remdesivir and hydroxychloroquine respectively. The drug likeness study and Pharmacokinetics of the phytoconstituents present in A. adenophora provide an excellent support for the lead drug discovery against COVID-19.

Keywords: Ageratina adenophora; Angiotensin-converting enzyme; Main protease; Molecular docking; COVID-19