Abstract
A series of bioactive benzimidazoles were theoretically evaluated for their effect against enteroviruses, particularly coxsackievirus B and coxsackievirus A16. The structure-activity relationship allowed to deduce a very efficient model that can be used as a reference for the synthesis of compounds against this type of virus. The model used is essentially based on the RML and NN method, and its validation was carried out using cross-validation. The results obtained by molecular docking and ADMET of compound 9 as an inhibitor of enterovirus A16 give the proposal of the drug of this series.
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