A Computational Approach to Evaluate the Combined Effect of SARS-CoV-2 RBD Mutations and ACE2 Receptor Genetic Variants on Infectivity: The COVID-19 Host-Pathogen Nexus

SARS-CoV-2 infectivity is largely determined by the virus Spike protein binding to ACE2 receptor. Meanwhile, marked infection rate differences were reported between populations and individuals. To understand disease dynamic, we developed a computational approach study implications of both RBD mutations polymorphism on stability virus-receptor complex. We used 6LZG PDB RBD/ACE2 3D model, mCSM platform, LigPlot+ PyMol software analyze data ACE variants retrieved from GISAID Ensembl/GnomAD repository. observed that out 351 point mutations, 83% destabilizes complex according free energy (??G) differences. also spotted variations in patterns polar hydrophobic interactions occurring 15 18 contact residues. Similarly, comparison effect different showed pattern molecular varies polymorphism. infer it important consider circulating assess association evaluate infectivity. This might offers good ground mitigate spreading.