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Updated: Sep 13, 2025
Multiplexed Isothermal Amplification Based Diagnostic Platform to Detect Zika, Chikungunya, and Dengue 1
Published on: March 13, 2018
Revealing the water-catalyzed activation of Chikungunya virus non-structural protein 2 (nsP2)
Emanuelly Karla Araújo Padilha1, Júlio Cosme Santos da Silva2, Edeildo Ferreira da Silva-Júnior3
1Research Group on Biological and Molecular Chemistry, Institute of Chemistry and Biotechnology, Federal University of Alagoas, AC Simões campus, Lourival Melo Mota Avenue, 57072-970, Maceió, Alagoas, Brazil; Laboratory of Computational Chemistry and Biomolecules Modeling, Institute of Chemistry and Biotechnology, Federal University of Alagoas, AC Simões campus, Lourival Melo Mota Avenue, 57072-970, Maceió, Alagoas, Brazil.
Abstract:
- Chikungunya virus (CHIKV) poses a significant global health threat due to its association with debilitating arthritis and the limited therapeutic options available. Non-structural protein 2 (nsP2) is a multifunctional enzyme and cysteine protease that plays a critical role in viral replication, making it an attractive target for antiviral strategies. This study investigates the water-mediated catalytic activation mechanism of nsP2, with a particular emphasis on its catalytic role. Using density functional theory (DFT) calculations, our findings reveal that the water-mediated reaction significantly lowers the activation energy barrier. These insights provide a deeper understanding of the catalytic dynamics of nsP2, laying the groundwork for the design of inhibitors targeting this enzyme.
