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A network pharmacology and molecular docking approach in the exploratory investigation of the biological mechanisms of Lagundi (Vitex negundo L.) compounds against Covid-19
* 1 , * 1 , 1 , 2 , 3
1  Department of Pharmaceutical Chemistry, College of Pharmacy, University of the Philippines Manila
2  Medical Device-Clinical Research, Safety and Medical Affairs Department, Clinchoice, Inc.
3  Department of Pharmacology and Toxicology, College of Medicine, University of the Philippines Manila
Academic Editor: Alfredo Berzal-Herranz

Published: 01 November 2022 by MDPI in 8th International Electronic Conference on Medicinal Chemistry session General (registering DOI)

Covid-19 is an inflammatory and infectious disease caused by SARS-CoV-2 virus with a complex pathophysiology. While Covid-19 vaccines and boosters are available, treatment of the disease is primarily supportive and symptomatic. Several research have suggested the potential of herbal medicines as an adjunctive treatment for the disease. A popular herbal medicine approved in the Philippines for the treatment of acute respiratory disease is Vitex negundo L. In fact, the Department of Science and Technology of the Philippines has funded a clinical trial to establish its potential as an adjunctive treatment for Covid-19. Here, we utilized network pharmacology and molecular docking in determining pivotal targets of Vitex negundo compounds against Covid-19. The results showed that significant targets of Vitex negundo compounds in Covid-19 are CSB, SERPINE1 and PLG which code for cathepsin B, plasminogen activator inhibitor-1, and plasminogen, respectively. Molecular docking revealed that α-terpinyl acetate and geranyl acetate have good binding affinity in cathepsin B; 6,7,4-trimethoxyflavanone, 5,6,7,8,3',4',5'-heptamethoxyflavone, artemetin, demethylnobiletin, gardenin A, geranyl acetate in plasminogen; and 7,8,4-trimethoxyflavanone in plasminogen activator inhibitor-1. While the results are promising, these are bound to the limitations of computational methods and further experimentation are needed to completely establish the molecular mechanisms of Vitex negundo against Covid-19.

Keywords: network pharmacology; molecular docking; Vitex negundo L.; lagundi; covid-19