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标题：Virtual Docking of VBP1 with HBX and NFκB Protein to Study the Activation of NFκB in the Regulatory Mechanism of Liver Cancer
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作者：Mamta Sagar ; Padma Saxena ; Suruchi Singh 等
期刊名称：Current Journal of Applied Science and Technology
印刷版ISSN：2457-1024
出版年度：2021
卷号：40
期号：39
页码：21-28
DOI：10.9734/cjast/2021/v40i3931593
语种：English
出版社：Sciencedomain International
摘要：Molecular docking is an efficient way to study protein-protein and protein-ligand interactions in virtual mode, this provides structural annotations of molecular interactions, required in the drug discovery process. The Cartesian FFT approach in ‘Hex’ spherical polar Fourier (SPF) uses rotational correlations, this method is used here to study protein-protein interactions. Hepatitis B virus (HBV) X protein (HBx) is essential for virus infection and has been used in the development of therapeutics for liver cancer. It can interact with many cellular proteins. It interferes with cell viability and stimulates HBV replication. The von Hippel-Lindau binding protein 1(VBP1) has an important role in HBx-mediated nuclear factor kappa B (NFkB) stimulation. VBP1 and HBx function as coactivators in the activation of NFκB binding. Docking results revealed that HBx and NFkB bind with VBP1 at the common site on amino acids positions Arg 161, Glu 92, and Arg 82, which may have a role in HBx-mediated NFκB activation. Lowest energy complex VBP1- NFkB1 was obtained at -883.70 Kcal/mol. The amino acids involved in interaction among HBx, VBP1, and NFκB proteins, may be involved in transcriptional regulation and has significance in normal and abnormal regulation. These amino acid interactions may be associated with the manifestation of Liver cancer.
关键词：Hepatitis B virus (HBV) X protein (HBx);nuclear factor kappa B activity (NFkB);von hippel-lindau binding protein 1(VBP1);docking;Spherical Polar Fourier (SPF);liver cancer.