Computational Screening of Newly Designed Compounds against Coxsackievirus A16 and Enterovirus A71.

ABSTRACT: Outbreaks of hand, foot, and mouth disease (HFMD) that occur worldwide are mainly caused by the Coxsackievirus-A16 (CV-A16) and Enterovirus-A71 (EV-A71). Unfortunately, neither an anti-HFMD drug nor a vaccine is currently available. Rupintrivir in phase II clinical trial candidate for rhinovirus showed highly potent antiviral activities against enteroviruses as an inhibitor for 3C protease (3Cpro). In the present study, we focused on designing 50 novel rupintrivir analogs against CV-A16 and EV-A71 3Cpro using computational tools. From their predicted binding affinities, the five compounds with functional group modifications at P1', P2, P3, and P4 sites, namely P1'-1, P2-m3, P3-4, P4-5, and P4-19, could bind with both CV-A16 and EV-A71 3Cpro better than rupintrivir. Subsequently, these five

SUBMITTER: Sripattaraphan A 

PROVIDER: S-EPMC8955072 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature