A Combined Approach for Predicting Binding Affinity of Zika Virus NS2B-NS3 Protease Inhibitors Using Semi-Empirical Methods and Molecular Docking Algorithms
Maycon Vinicius de Oliveira,
Leonardo Almeida,
João da Rocha
et al.
Abstract:Zika virus (ZIKV) is a mosquito-borne virus that has emerged as a major public health concern due to its association with severe neurological disorders. In recent years, there has been increasing interest in exploring natural products as potential therapeutics for ZIKV infection. This study aimed to predict the binding affinity of natural compounds to the ZIKV NS2B-NS3 protease (NS2B-NS3pro) using multiple molecular docking algorithms and semiempirical quantum mechanical methods. Our results demonstrate that s… Show more
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