Experimental and In Silico Analysis of the Structural Dynamics of Dengue NS2B-NS3 Protease
Muthuvel, s. k.; BALAKRISHNAN, S. S.; MANJINI, S.; DHAL, K.; DAS, S.; S, D. · bioinformatics · 2026-09-04 · 原文
DOI：10.64898/2026.09.02.748787作者：6 位预印本：bioRxiv (Cold Spring Harbor Laboratory)开放获取：绿色OA
The Dengue virus (DENV), a major global health concern, causes dengue fever, predominantly affecting tropical and subtropical regions. The NS2B-NS3 protease complex of DENV is critical for viral replication, making it a promising target for antiviral drug development. This study investigates the structural dynamics of the NS2B-NS3 protease under varying pH conditions, integrating experimental and computational approaches. The recombinant NS2B-NS3 protease was expressed in E. coli, purified using affinity chromatography, and analysed for purity via SDS-PAGE. Circular dichroism (CD) spectroscopy revealed pH-dependent secondary structural changes, indicating stability at neutral to slightly basic pH and destabilization under acidic and highly basic conditions. Dynamic light scattering (DLS) analysis demonstrated protein aggregation and structural heterogeneity under extreme pH levels. Complementary in silico techniques, including homology modelling and molecular dynamics (MD) simulations, provided detailed insights into the conformational changes of the protease. The modelled structure, validated and refined through computational tools, revealed structural stability at physiological p
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1. 人话版
The Dengue virus (DENV), a major global health concern, causes dengue fever, predominantly affecting tropical and subtropical regions.
The NS2B-NS3 protease complex of DENV is critical for viral replication, making it a promising target for antiviral drug development.
2. 领域脉络
本文类目：bioinformatics，属于其所在研究脉络的最新进展。
3. 机制拆解
coli, purified using affinity chromatography, and analysed for purity via SDS-PAGE.
4. 证据与数字
This study investigates the structural dynamics of the NS2B-NS3 protease under varying pH conditions, integrating experimental and computational approaches.
The recombinant NS2B-NS3 protease was expressed in E.
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