Molecular modeling of new dioxomolybdenum(VI) complexes with heteroalicyclic dithiocarbamates. In silico models for metal-implant coating within living systems
MetadataShow full item record
A huge variety of nano-objects, allowing specific reactions at well-defined positions can be generated using oxo-molybdenurn compounds based building blocks and fragments. On the other side, the use of suphur-based interfaces as metal-based organic materials is a new area with many potential applications in medicine, particularly as implants. In that respect, as precursors for building new materials with pronounced characteristics five new dioxomolybdenum(VI) complexes of the general formula [MoO2(RdtC)(2)] have been used in the present work. Their predicted geometries optimized by the MO calculations are in excellent agreement with the reported crystal structure data, and therefore can be used as models for docking study between complexes and biomolecules. In silico screening for complex-protein interaction will be able to predict behavior of such materials implanted in living systems.
Keywords:dioxomolibdenum(VI) / dithiocarbamates / docking / ESCHER / geometry optimization / human serum albumin / implant coating / PM3
Source:Materials Science Forum, 2006, 518, 411-416
- Recent Developments in Advanced Materials and Processes, 7th Conference of the Yugoslav-Materials-Research-Society (Yu-MRS), Sep 12-16, 2005, Herceg Novi, Montenegro