A Combined Approach for Predicting Binding Affinity of Zika Virus NS2B-NS3 Protease Inhibitors Using Semi-Empirical Methods and Molecular Docking Algorithms

• DOI: 10.21577/0103-5053.20230130
• Publication Date: 2023-08-07T13:53:55Z
• Authors: Maycon Vinicius d...; Leonardo Almeida; João da Rocha; Ana Lucia Wanzeller; Anderson Lima
• Keywords: Zika Virus; NS3; Docking (animal); Natural product

Zika virus (ZIKV) is a mosquito-borne that has emerged as major public health concern due to its association with severe neurological disorders. In recent years, there been increasing interest in exploring natural products potential therapeutics for ZIKV infection. This study aimed predict the binding affinity of compounds NS2B-NS3 protease (NS2B-NS3pro) using multiple molecular docking algorithms and semiempirical quantum mechanical methods. Our results demonstrate methods can improve accuracy studies compounds. this particular case, PM7 (Parametric Method Number 7) method showed significant improvement coefficient determination (R2 = 0.85). We expect combined approach aid development product-based therapies infection highlight importance continued research field.