Recognition of Aloe vera compounds as potential inhibitors of SARS-CoV-2 NSP-16: Molecular docking approach for drug development

Severe Acute Respiratory Syndrome Corona Virus (SARS-CoV-2) is a rapidly spreading virus that appeared at the end of 2019 in Wuhan, China. To date, there is no effective treatment for COVID-19. Aloe vera is a widely used medicinal plant and its antiviral activities are well documented. A molecular docking approach was employed in this study to identify the drug lead compounds from Aloe vera against SARS-CoV-2 Non-Structural Protein 16 (NSP-16). A set of 14 Aloe vera compounds satisfying ‘Lipinsky’s rule of five’ was collected from the literature. The results suggested that compounds feralolide, aloe-emodin, eupatorin, aloesaponarinII, chrysophanol and aloesaponarinI can bind strongly to the active site of NSP-16, and can be promising natural candidates to inhibit NSP-16.