Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach
Article first published online: 8 JUN 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: The Brazilian Symposium on Theoretical Chemistry
Volume 112, Issue 20, pages 3346–3355, 15 October 2012
How to Cite
Rodrigues, M. O., de Paula, M. V., Wanderley, K. A., Vasconcelos, I. B., Alves, S. and Soares, T. A. (2012), Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach. Int. J. Quantum Chem., 112: 3346–3355. doi: 10.1002/qua.24211
- Issue published online: 11 SEP 2012
- Article first published online: 8 JUN 2012
- Manuscript Revised: 14 MAY 2012
- Manuscript Received: 18 FEB 2012
- Manuscript Accepted: 18 FEB 2012
- FACEPE, CNPq, and INCT-INAMI.
- host–guest systems;
- crystalline nanosurfaces;
- molecular modeling;
- Zn2+-catalysed degradation;
- environmental remediation
Metal organic frameworks (MOFs) are promising materials for the controlled release of drugs. Molecular docking methods have been successfully applied to the fast screening of lead compounds starting from the three-dimensional structure of proteins. We apply molecular docking calculations to MOFs as a fast approach to distinguish between good and poor drug candidates for incorporation. The approach can predict the binding behavior of different guest molecules in agreement to experimental measurements using X-ray powder diffraction, thermogravimetry–differential thermal analysis, and UV–vis spectroscopy techniques. It can also identify the overall binding mode of tested compounds and estimate binding affinity differences above the error of 2 kcal mol−1 or 8.4 kJ mol−1 associated with the empirical scoring function used in the calculations. This exploratory investigation indicates that the molecular docking technique may be useful in the fast screening of drug candidates for adsorption to coordination polymers for controlled drug delivery and/or environmental remediation. © 2012 Wiley Periodicals, Inc.