The Novel Drug Discovery to Combat COVID-19 by Repressing Important Virus Proteins Involved in Pathogenesis Using Medicinal Herbal Compounds

Samira Mahmoudi; Negar Balmeh; Niloofar Mohammadi; Tahereh  Sadeghian-Rizi

doi:10.18502/ajmb.v13i3.6370

Samira Mahmoudi Department of Microbial Biotechnology, Faculty of Biological Sciences, Tehran North Branch, Islamic Azad University, Tehran, Iran
Negar Balmeh Department of Cell and Molecular Biology, Faculty of Biology, Nour Danesh Institution of Higher Education, Meymeh, Iran
Niloofar Mohammadi Department of Sciences and Agricultural Engineering, School of Agricultural Sciences, Pir Bakran Branch, Payame Noor University, Isfahan, Iran
Tahereh Sadeghian-Rizi Department of Biotechnology, Faculty of Biological Sciences and Technology, Shahid Ashrafi Esfahani University, Isfahan, Iran

DOI: https://doi.org/10.18502/ajmb.v13i3.6370

Keywords: COVID-19, Drug design, Medicinal plants, SARS-CoV-2

Abstract

Background: The cause of COVID-19 global pandemic is SARS-CoV-2. Given the outbreak of this disease, it is so important to find a treatment. One strategy to cope with COVID-19 is to use the active ingredients of medicinal plants. In this study, the effect of active substances was surveyed in inhibiting four important druggable targets, including S protein, 3CLpro, RdRp, and N protein. RdRp controls the replication of SARS-CoV-2 and is crucial for its life cycle. 3CLpro is the main protease of the virus and could be another therapeutic target. Moreover, N protein and S protein are responsible for SARS-CoV-2 assembly and attaching, respectively.

Methods: The 3D structures of herbal active ingredients were prepared and docked with the mentioned SARS-CoV-2 proteins to obtain their affinity. Then, available antiviral drugs introduced in other investigations were docked using similar tools and compared with the results of this study. Finally, other properties of natural compounds were uncovered for drug designing.

Results: The outcomes of the study revealed that Linarin, Amentoflavone, (-)-Catechin Gallate and Hypericin from Chrysanthemum morifolium, Hypericum perforatum, Humulus lupulus, and Hibiscus sabdariffa had the highest affinity for these basic proteins and in some cases, their affinity was much higher than antiviral medicines.

Conclusion: In addition to having high affinity, these herb active ingredients have antioxidant, vasoprotective, anticarcinogenic, and antiviral properties. Therefore, they can be used as extremely safe therapeutic compounds in drug design studies to control COVID-19.