Analysis of Fluorescence Property for Bio-imaging Molecules by Electronic-Structure Data Mining

Abstract

Development of fluorescent bio-imaging molecules attracts much interest for in-vivo medicinal analysis. One of the typical examples is fluoroscein derivates called Tokyo Green (TG). We aim at developing an analytical method for data mining which would be useful for molecular design and discovery in Chemistry and Pharmaceutical Sciences. We have developed a computer program that automatically discovers a mathematical correlation function between an electronic descriptor and a chemical property. Such a correlation is revealed through a variety of fittings of experimentally measured values for various electronic factors such as orbital energy levels, ionization energies, reorganization energies, and so on. In this presentation, an application of the above computational method will be discussed for an organic pigment for bio-imaging. Herein we focus on TG. A large number of function fittings, it has been shown that the best fitting is obtained when the orbital energy of the molecular orbital localized on the benzene moiety is chosen as a descriptor.