A computational approach to the function of measles virus inhibitors

The measles virus is a highly contagious pathogen responsible for causing measles, for which no effective treatment is currently available.Consequently, the development of therapeutic drugs remains a pressing need.Recently, inhibitors targeting the measles virus fusion protein-a critical factor in the virus's pathogenicityhave been identified and are considered promising candidates for therapeutic drug development.In this study, we employed fragment molecular orbital (FMO) calculations to elucidate the interaction mechanism between AS-48, a representative inhibitor, and the fusion protein.