Abstract
Surflex-Dock was employed to dock 36 thiourea and thiadiazolo [2,3-alpha] pyrimidine derivatives into neuraminidase 1a4g. Molecular docking results showed that hydrogen bonding, electrostatic, and hydrophobic features were important factors affecting inhibitory activities of these neuraminidase inhibitors. Moreover, there was a significant correlation between the predicted binding affinity (total scores) and experimental pIC50 values with correlation coefficient r=0.846 and p<0.0001. Hologram quantitative structure-activity relationship, comparative molecular field analysis, and comparative molecular similarity indices analysis were used to develop quantitative structure-activity relationship models. Squared multiple correlation coefficients (r2) of hologram quantitative structure-activity relationship, comparative molecular field analysis, and comparative molecular similarity indices analysis models were 0.899, 0.878, and 0.865, respectively. Squared cross-validated correlation coefficient (q2) of hologram quantitative structure-activity relationship, comparative molecular field analysis, and comparative molecular similarity indices analysis models was in turn 0.628, 0.656, and 0.509. In addition, squared multiple correlation ...Continue Reading
References
Oct 25, 1982·Journal of Molecular Biology·I D KuntzT E Ferrin
Dec 1, 1993·Journal of Molecular Graphics·T Slater, D Timms
Oct 1, 1993·Journal of Computer-aided Molecular Design·B L Bush, R B Nachbar
Jun 1, 1993·Journal of Molecular Graphics·A W Payne, R C Glen
Mar 1, 1997·Protein Science : a Publication of the Protein Society·J RuppertA N Jain
Apr 4, 1997·Journal of Molecular Biology·G JonesR Taylor
Dec 31, 1997·Journal of Computer-aided Molecular Design·M D EldridgeR P Mee
Apr 4, 1998·Journal of Medicinal Chemistry·N R TaylorJ Varghese
Jul 3, 1998·Journal of Medicinal Chemistry·C U KimR C Stevens
Feb 13, 1999·Journal of Medicinal Chemistry·M BöhmG Klebe
Mar 12, 1999·Journal of Medicinal Chemistry·I Muegge, Y C Martin
Mar 24, 1999·Journal of Computer-aided Molecular Design·G Klebe, U Abraham
Aug 18, 1999·Bioorganic & Medicinal Chemistry Letters·W J BrouilletteS Bantia
Aug 10, 2000·Antiviral Research·J L McKimm-Breschkin
Apr 21, 2001·Journal of Medicinal Chemistry·G T WangW G Laver
Feb 23, 2002·Journal of Molecular Graphics & Modelling·Robert D ClarkJames B Matthew
Feb 7, 2003·Journal of Medicinal Chemistry·Ajay N Jain
Mar 12, 2003·Bioorganic & Medicinal Chemistry·Xiang YiFeng Ming Chu
Oct 11, 2005·Bioorganic & Medicinal Chemistry·Rajeshwar P Verma, Corwin Hansch
Sep 19, 2006·Bioorganic & Medicinal Chemistry·Chuanwen SunPei Zhou
Dec 5, 2006·Journal of Molecular Graphics & Modelling·Pramod C Nair, M Elizabeth Sobhia
May 22, 2007·European Journal of Medicinal Chemistry·Pramod C Nair, M Elizabeth Sobhia
Jan 22, 2008·Journal of Molecular Graphics & Modelling·Daniel MuthasAnders Karlén
Jan 25, 2008·Journal of Computer-aided Molecular Design·Robert D Clark
Feb 5, 2008·Bioorganic & Medicinal Chemistry Letters·A Chris KruegerWilliam E Kohlbrenner
Feb 8, 2008·European Journal of Medicinal Chemistry·W J LüZ D Hu
May 20, 2008·Journal of Clinical Virology : the Official Publication of the Pan American Society for Clinical Virology·Iain StephensonManish Pareek
Jul 16, 2008·Journal of Molecular Modeling·Ashutosh Kumar, Mohammad Imran Siddiqi
Aug 1, 1988·Journal of the American Chemical Society·R D CramerJ D Bunce