NS2B/NS3 proteaseMolecular dynamics simulationsConformational flexibilityThe dengue virus (DENV) has four well-known serotypes, namely DENV1 to DENV4, which together cause 50–100 million infections worldwide each year. DENV NS2B/NS3pro is a protease recognized as a valid t...
Here, by molecular docking, we show that although one is designed compound while another is a natural product, both molecules bind to the same pocket on the back of the substrate-binding pocket of Zika NS2B-NS3pro. As the two inhibitors fundamentally differ from cn-716, the only known ...
基于这一特性,NS2B-NS3被认为是理想的抗病毒药物靶标。 现阶段已经有相关的bZiPro与小分子抑制剂和二肽衍生物的共结晶结构(Lei等人,2016; Li等人,2017,2018)报道。 这些抑制剂对于其他黄病毒如WNV和DENV也是有效的。 因此,ZIKV NS3蛋白酶与不同抑制剂的结构特征可以帮助研发广谱的黄病毒NS3蛋白酶抑制剂。 本篇...
Binding specificity of polypeptide substrates in NS2B/NS3pro serine protease of dengue virus type 2: A molecular dynamics Studydoi:10.1016/j.jmgm.2015.05.008DenguevirusNS2B/NS3proteasePolypeptidePathogenicMoleculardynamicsThe pathogenic dengue virus (DV) is a growing global threat, particularly in South...
In complex with an inhibitor, the protease adopts a closed, "active" conformation with the NS2B chain wrapped around the NS3 pro and contributing to the S2 pocket. In the ligand-free state, the Gly 4 SerGly 4 -linked enzyme adopts an open or relaxed conformation, with the C-terminal ...
A comparative biochemical analysis of the NS2B(H)-NS3pro protease complex from four dengue virus serotypes. Biochim Biophys Acta Gen Subj. 2008;1780:989-94.Tawin Iempridee et al (2008) A comparative biochemical analysis of the NS2B (H)-NS3pro protease complex from four dengue virus sero...
Here, we performed a systematic review to evaluate the pharmacophoric characteristics of promising compounds against NS2B/NS3pro reported in the past 10 years. Online searches in the PUBMED/MEDLINE and SCOPUS databases resulted in 165 articles. Eight studies, which evaluated 3,384,268 molecules ...
2009. Mechanism of NS2B-mediated activation of NS3pro in dengue virus: molecular dynamics simulations and bioassays. J. Viral. 83(2): 1060-1070. :Zuo Z, Liew OW, Chen G, Chong PC, Lee SH, Chen K, Jiang H, Puah CM, Zhu W, 2009. Mechanism of NS2B-mediated activa- tion of NS3...
Crystal structures of DENV NS2B-NS3pro and overview of PCSs measured versus the amino acid sequence.Kala Bharath PillaJulia Koehler LemanGottfried OttingThomas Huber
Docking and QM/MM Studies of NS2B-NS3pro Inhibitors: a Molecular Target against the Dengue Virusdoi:10.21577/0103-5053.20160242Isabella P. GodóiWilliam Gustavo LimaMoacyr Comar JuniorRicardo José AlvesJaqueline Maria S. FerreiraDe-Xin Kong