Binding interaction analysis of the active site and its inhibitors for neuraminidase (N1 subtype) of human influenza virus by the integration of molecular docking, FMO calculation and 3D-QSAR CoMFA modeling

Journal of Chemical Information and Modeling
Qingye ZhangShao Yang

Abstract

Recently, the worldwide spread of A/H5N1 avian influenza with high virulence has highlighted the potential threat of human influenza pandemic. Tamiflu and Relenza are currently the only two anti-influenza drugs targeting the neuraminidase (NA) enzyme of human influenza virus. Reports of the emergence of drug resistance further make the development of new potent anti-influenza inhibitors a priority. The X-ray crystallographic study of A/H5N1 avian influenza NA subtypes (Russell, R. J. Nature 2006, 443, 45-49) has demonstrated that there exist two genetically distinct groups, group-1 (N1, N4, N5 and N8) and group-2 (N2, N3, N6, N7 and N9), whose conformations are substantially different. The detailed comparison of their active sites has established, heretofore, the most accurate and solid molecular basis of structure and mechanism for the development of new anti-influenza drugs. In the present study, a three-dimensional structure of N1 subtype of human influenza type A virus (N1hA) has been generated by homology modeling using the X-ray crystallographic structure of N1 subtype of avian influenza virus (N1aA) as the template. Binding interaction analysis between the active site and its inhibitors has been performed by combining ab...Continue Reading

References

Oct 1, 1994·Protein Science : a Publication of the Protein Society·P M Colman
Oct 1, 1993·Journal of Computer-aided Molecular Design·B L Bush, R B Nachbar
May 1, 1996·Antimicrobial Agents and Chemotherapy·J C HastingsJ E Tomassini
Aug 23, 1996·Journal of Molecular Biology·M RareyG Klebe
Mar 21, 1997·Science·J K TaubenbergerT G Fanning
Jul 6, 2000·The Journal of Antimicrobial Chemotherapy·M C Zambon
Aug 15, 2000·Annual Review of Biophysics and Biomolecular Structure·M A Martí-RenomA Sali
Feb 15, 2001·The Journal of Infectious Diseases·L V GubarevaF G Hayden
Apr 13, 2001·Journal of Medicinal Chemistry·T Wang, R C Wade
Mar 12, 2003·Bioorganic & Medicinal Chemistry·Xiang YiFeng Ming Chu
Jun 26, 2003·Nucleic Acids Research·Torsten SchwedeManuel C Peitsch
Apr 2, 2004·Journal of Medicinal Chemistry·Pooran ChandTsu-Hsing Lin
Apr 7, 2004·Mayo Clinic Proceedings·Andrej TrampuzLarry M Baddour
Jun 10, 2004·Computational Biology and Chemistry·Yuto KomeijiTatsuya Nakano
Feb 15, 2005·The Journal of Antimicrobial Chemotherapy·Penelope WardRegina Dutkowski
Oct 11, 2005·Bioorganic & Medicinal Chemistry·Rajeshwar P Verma, Corwin Hansch
Dec 2, 2005·Emerging Infectious Diseases·UNKNOWN World Health Organization Global Influenza Program Surveillance Network
May 2, 2006·Biochemical and Biophysical Research Communications·Dong-Qing WeiKuo-Chen Chou
Aug 1, 1988·Journal of the American Chemical Society·R D CramerJ D Bunce

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Citations

Jan 7, 2009·Antimicrobial Agents and Chemotherapy·Varough M DeydeLarisa V Gubareva
Jan 5, 2012·PLoS Computational Biology·Su-Sen ChangCalvin Yu-Chian Chen
Aug 29, 2012·Molecular Biology International·Jaroslav KubrychtPavel Souček
Nov 23, 2016·Future Medicinal Chemistry·Zhiwei YangGang Yang
Oct 26, 2011·Natural Product Reports·Ulrike GrienkeJudith M Rollinger
Mar 14, 2012·Physical Chemistry Chemical Physics : PCCP·Dmitri G FedorovKazuo Kitaura
Jan 1, 2019·Computational and Structural Biotechnology Journal·Bing NiuLinfeng Zheng
Sep 29, 2009·Journal of Chemical Information and Modeling·Thanyarat UdommaneethanakitMiertus Stanislav

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