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Perception into hypoxia selectivity and electronic features of symmetrically substituted bisthiosemicarbazone ligands and their copper complexes: DFT and QM/MM docking
- Source :
- MedChemComm. 4:542
- Publication Year :
- 2013
- Publisher :
- Royal Society of Chemistry (RSC), 2013.
-
Abstract
- Bisthiosemicarbazone ligands and copper complexes, a promising class of molecules for imaging, have been studied by DFT/MO6 theory with NBO analysis to reveal strong delocalization. To shed light into the aspects of hypoxia selectivity of complexes was inferred from binding of copper complexes with HIF-1α by QM/MM docking. The affinity of copper complexes cross-validated by force filed analysis.
Details
- ISSN :
- 20402511 and 20402503
- Volume :
- 4
- Database :
- OpenAIRE
- Journal :
- MedChemComm
- Accession number :
- edsair.doi...........89f140c3cdf76104cdd3aef24d88d6b1