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Marcelo O. Rodrigues, Marcos V. de Paula, Kaline A. Wanderley, Iane B. Vasconcelos, Severino Alves Jr. and Thereza A. Soares Metal organic frameworks for drug delivery and environmental remediation: A molecular docking approach International Journal of Quantum Chemistry 112

Article first published online: 8 JUN 2012 | DOI: 10.1002/qua.24211

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The efficient delivery of drugs via nanocarriers is a challenge in medicine. Hybrid materials composed of metal ions and organic bridging ligands have great potential to act as platform for drug delivery. In this report, the molecular docking technique is used to predict the binding of a set of medically relevant drugs to the [Zn(BDC)(H2O)2]n framework. The computational results are compared against experimental measurements in order to validate the procedure.

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