An Algorithm for the Development of a Recombinant Antiherpetic Subunit Vaccine Combining the Crystal Structure Analysis, AlphaFold2-Based Modeling, and Immunoinformatics

Using the envelope glycoprotein B (gB) crystal structure and digital prediction algorithm, B- T-cell antigenic determinants (epitopes) of human herpesvirus 1 (HHV-1), also known as herpes simplex virus (HSV-1), were generated, method for their production in form recombinant proteins was proposed. First, surface topological domain (ectodomain or spike) gB with mapped epitopes analyzed, most stable immunogenic (due to enrichment B-and epitopes) subdomains selected modeling subunit vaccine prototypes using AlphaFold2 (Google DeepMind, London, UK) artificial intelligence system. The proposed candidate vaccines included both small (about 100 amino acids) monomeric polypeptides, which ideal expression fusion proteins, a more complex polypeptide, which, due its trimeric fold, looks like miniature analog ectodomain. In this analog, ectodomain regions potential interfere efficacious soluble protein Escherichia coli have been removed. structural stability modeled confirmed by molecular dynamics simulation host immune responses, predicted silico, indicates suitability two suggested polypeptides generating DNA technology.