Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives-Reference-Cited by-同舟云学术

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

Published:2016-08-29 Issue:9 Volume:18 Page:
ISSN:1388-0764
Container-title:Journal of Nanoparticle Research
language:en
Short-container-title:J Nanopart Res

Author:

Jagiello Karolina,Grzonkowska Monika,Swirog Marta,Ahmed Lucky,Rasulev Bakhtiyor,Avramopoulos Aggelos,Papadopoulos Manthos G.,Leszczynski Jerzy,Puzyn Tomasz

Funder

Seventh Framework Programme

National Science Foundation

U.S. Department of Energy

Publisher

Springer Science and Business Media LLC

Subject

Condensed Matter Physics,General Materials Science,Modelling and Simulation,General Chemistry,Atomic and Molecular Physics, and Optics,Bioengineering

Link

http://link.springer.com/content/pdf/10.1007/s11051-016-3564-1.pdf

Reference41 articles.

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2. Cramer RD, Patterson DE, Bunce JD (1988) Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 110:5959–5967. doi: 10.1021/ja00226a005

3. Durdagi S, Mavromoustakos T, Chronakis N, Papadopoulos MG (2008a) Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. Bioorgan Med Chem 16:9957–9974. doi: 10.1016/j.bmc.2008.10.039

4. Durdagi S, Mavromoustakos T, Papadopoulos MG (2008b) 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. Bioorg Med Chem Lett 18:6283–6289. doi: 10.1016/j.bmcl.2008.09.107

5. Epa VC, Burden FR, Tassa C, Weissleder R, Shaw S, Winkler DA (2012) Modeling biological activities of nanoparticles. Nano Lett 12:5808–5812. doi: 10.1021/nl303144k

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