In silico evaluation of anti SARS-CoV-2 antibodies neutralization power: A blueprint with monoclonal antibody Sotrovimab

Abstract Immune escape caused by genetic variations of SARS-CoV-2 S protein immunogenic epitopes affects the efficiency of monoclonal antibody-based therapy of COVID-19. Therefore, predicting the effects of these variations on immune escape is important to adapt rapidly anti SARS-CoV-2 Mab therapy. We herein describe a computational method to evaluate the neutralizing power a monoclonal antibody specific of a given SARS-CoV-2 variant and to compare it to its potential neutralizing power of others and emergent variants. The method’s calls for building in silico complex between the spike protein of a SARS-CoV-2 variant and a neutralizing antibody, analyzing the molecular interactions pattern and calculating the binding energy. This data is assigned a neutralizing value of 100% to which can be compared the neutralization value of any SARS-CoV-2 variant determined after molecular replacement in the complex of the RBD sequence with the RBD of this variant. Application of this method to the class 3 neutralizing antibody Sotrovimab and 24 variants and subvariants showed that the affinity binding and neutralizing power, decreased gradually with new variants. This method is of interest to adapt the use of therapeutic antibodies to the treatment of emerging variants. It could be applied to antibody-based treatment of other viral infections.