This article introduced the basic structure of computer aided design system of coordination chromatography. It base on the theory coming from computer aided drug molecular design system, coordination chemistry and chromatography theory, etc. It divided in to four main parts, user interface module, receptor and ligand database module, science compute system module and auxiliary tools module. The flavone receptor database and general ligand database also introduced. The molecular interaction of Cu2+ metal anion with flavonol in natural products also studied through this system, A5, B2, B6 is the active coordination separate point on flavonol and flavone.
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