Anesthesia & Clinical Research
Open Access

Department of Surgery, Ahmadu Bello University Teaching Hospital, Kaduna State, Nigeria

Publications

• Research Article   
  Molecular Docking and Analysis of In Silico Generated Ligands against SARSCoV- 2 Spike and Replicase Proteins
  Author(s): Ifeanyichukwu Okeke* and 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 inter.. View More»
  DOI: 10.35248/2155-6148.23.14.1093

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