Анестезия и клинические исследования
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Molecular Docking and Analysis of In Silico Generated Ligands against SARSCoV- 2 Spike and Replicase Proteins

Ifeanyichukwu Okeke*, Cosmas Okeke

By way of molecular docking, a library of in silico generated ligands was docked to SARS-CoV-2 spike and replicase proteins to identify leads with propensity to bind them with high affinity. The identified leads proved to bind these proteins with stronger affinity than the native ligand aiding in their in vivo metabolic processes. Whereby it was observed that spike protein binds to its cellular receptor with binding affinity of -4.8 Kcal/mol; it binds to a non-cellular analogue with -5.4, while 4twy 3BL and 5n19 D03 bind spike protein with binding affinities of -7.3 Kcal/mol each. They also bind replicase protein with -8.2 and -7.2 Kcal/mol respectively. The findings indicate that the identified ligands can preferentially displace or inhibit binding of the viral proteins to their native endogenous ligands and that both cellular attachment through spike and ACE2 interaction, and viral replication process can both be inhibited by using just one of the substances identified. From the study, 5c8s G3A and 2d2d ENB were identified as the most suitable leads that are favorably disposed for SARS-CoV-2 spike protein detection from biological samples, while 3d62 959 and 1r4l XX5 were identified as leads with most suitable drug likeness against SARS-CoV-2 based on the filters from SwissADME and Molinspiration cheminformatics and therefore deserve further in vitro and in vivo evaluations.