An in silico approach predicted potential therapeutics that can confer protection from maximum pathogenic Hantaviruses

Abstract

Aim: In silico approach is used to identify most potent epitope and drug against pathogenic Hantavirus against which no approved therapeutics exist. Methods: Nucleocapsid protein sequences were retrieved, aligned and conserved regions were analyzed for the presence of B- and T-cell epitopes, and pockets for potential drugs. Results: T-cell epitope SYLRRTQSM and B-cell epitopes SYLRRTQ and YLRRTQSM appeared to be highly conserved, antigenic, nonallergenic. The T-cell epitope bound to maximum alleles. Thus, SYLRRTQSM would likely elicit both T- and B-cell immunity. High-throughput screening of Traditional Chinese Medicine database by docking technique revealed a potential drug, compound 46547 (1R,11S,15S,18S,20S,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6-trien-9-one. Conclusion: Our results predict potential therapeutics against multiple strains of pathogenic Hantavirus, but requires validation by in vivo experimentation.