Identification of Potential SARS-CoV-2 Inhibitors: A selected Natural Compounds Targeting RNA-dependent-RNA Polymerase Activity, and Binding Affinity of the Receptor-binding Domain (RBD)

ABSTRACT

Coronavirus disease (COVID-19) is caused by SA RS-CoV-2 and represents the causative agent of a potentially lethal disease. COVID-19 has been described as a significant global public health pandemic by the World Health Organization due to its high mortality rate, rapid spread, and the lack of drugs. Active antiviral drugs are desperately needed to combat the potential return of severe acute respiratory syndrome (SARS). In this study, we selected 39 natural compounds present in plants, algae, and sponges with antiviral activity. Molecular docking was used to screen the compounds' activity on SARS- CoV-2 RNA-dependent-RNA polymerase, receptor-binding domain (RBD), and the human ACE2 receptor. Compounds with binding energy less than -6.5 kcal/mol enter pre-clinical testing using insilco ADME/Tox (absorption, distribution, metabolism, excretion, and toxicity). We found eight potential SA RS-CoV-2 inhibitors (glycyrrhizin, rutin, baicalin, 1, 6-di-O- galloyl-beta-D-glucose, pyropheophorbide A, pheophorbide A, beta-Sitosterol, and vitexin). These outcomes indicate that these compounds could be potential candidates to be utilized for the design and production of the anti-SARS-CoV-2 drug.