In silico identification of potential epitopes present in human adenovirus proteins for vaccine design and of putative drugs for treatment against viral infection.

In silico approach using computational biology to design best probable epitopes and/or drug target(s) has given an edge to foresee active components for the treatment of many infectious diseases. This study aims to investigate the best probable epitopes from fiber, hexon and penton base proteins as well as probable drug targets to prevent and to cure adenovirus infection, respectively. After retrieving protein sequences, analysis of selection pressure; prediction of continuous/discontinuous B cell epitopes along with their antigenicity, immunogenicity, allergenicity; T cell epitopes along with their population coverage and echelon of conservancy were performed. Out of three proteins, fiber protein underwent the highest degree of selection pressure. Five peptides from fiber C-5, hexon C-5 and D-8, penton base B-3 and C-5 proteins were considered as the best potential B cell epitopes. Further analyses revealed that peptides present in fiber C-5, hexon C-5, penton base B-3 and C-5 proteins fulfilled the criteria of having surface accessibility, hydrophilicity, flexibility, antigenicity and beta turn. Several regions of proteins were identified as discontinuous B cell epitopes. Interestingly, a peptide present in 692-699 region of hexon C-5 and six amino acids at positions 100, 102, 105, 108, 112 and 114 of penton base B-3 proteins were recognized both as continuous and discontinuous B cell epitopes. Of all the predicted T cell epitopes, three nonamers from hexon C-5, D-8 and penton base C-5 proteins may elicit strong immune response by activating both humoral and cellular immunity as these were found to overlap with those of B cell epitopic peptides. Considering non-allergen, conservancy and population coverage properties, "SGYDPYYTY" of hexon protein C-5 was further validated using in silico docking study for its interaction with the HLA allele. This study also demonstrated the possibility of compounds like 3-(azepan-1-ium-1-yl) propane-1-sulfonate and E-5842 as the potential inhibitors of penton base and hexon proteins that could act as more effective drugs against the virus compared to the current ones. Therefore, further in vitro and animal model experiments using these predicted epitopes and compounds may pave the way for newer and more effective treatment approaches against adenovirus infection.