Journal: Current Research in Pharmacology and Drug Discovery

Article Title: Teriflunomide: A possible effective drug for the comprehensive treatment of COVID-19

doi: 10.1016/j.crphar.2021.100055

Figure Lengend Snippet: Score values of the two computationally-predicted anti-SARS-CoV-2 properties (against SARS-CoV-2 RdRp-RNA and SARS-CoV-2 RdRp, respectively) of the target teriflunomide and its two potent antiviral references (remdesivir and GS-441524), respectively, using the COVID-19 Docking Server methodology (the table shows the top docking model score value "ranked 1", i.e., the top binding mode score value or the least predicted binding free energy value, in kcal/mol, together with its corresponding highest binding affinity RF score value, expressed as pKd value, for each compound with each target RdRp site of the two ones).

Article Snippet: The used COVID-19 Docking Server application (AutoDock Vina is employed as the main molecular docking engine in this new computational server) is a web-based software for interactively docking small molecules/peptides/antibodies against the possible COVID-19 protein targets to anticipate the binding modes between the SARS-CoV-2 targets and the potential ligands in order to screen and assess the anti-COVID-19 actions of these ligands (i.e., the program furnishes an open and free interactive up-to-date tool using a highly accurate information-based scoring function for evaluating the candidate binding poses for the specific prediction of the COVID-19 target-ligand interactions and the next drug discovery for the COVID-19 therapy) ( ).

Techniques: Binding Assay