TY - JOUR
T1 - Prediction of intracellular localization of fluorescent dyes using QSAR Models
AU - Uchinomiya, Shohei
AU - Horobin, Richard W.
AU - Alvarado-Martínez, Enrique
AU - Peña-Cabrera, Eduardo
AU - Chang, Young Tae
N1 - Funding Information:
S.U. acknowledges receipt of a Japan Society for the Promotion of Science postdoctoral fellowship for research abroad. R.W.H. thanks Prof. R. Aitken, University of Glasgow, Scotland, for provision of facilities. Y.T.C. was supported by intramural funding from A∗STAR (Agency for Science, Technology and Research, Singapore) Biomedical Research Council and National Medical Research Council grant (NMRC/CBRG/0015/2012). E.P.C thanks CONACyT (grant no. 123732) and UG-DAIP 2014 for support
Publisher Copyright:
© 2016 Bentham Science Publishers.
PY - 2016/6/1
Y1 - 2016/6/1
N2 - Control of fluorescent dye localization in live cells is crucial for fluorescence imaging. Here, we describe quantitative structure activity relation (QSAR) models for predicting intracellular localization of fluorescent dyes. For generating the QSAR models, electric charge (Z) calculated by pKa, conjugated bond number (CBN), the largest conjugated fragment (LCF), molecular weight (MW) and log P were used as parameters. We identified the intracellular localization of 119 BODIPY dyes in live NIH3T3 cells, and assessed the accuracy of our models by comparing their predictions with the observed dye localizations. As predicted by the models, no BODIPY dyes localized in nuclei or plasma membranes. The accuracy of the model for localization in fat droplets was 92%, with the models for cytosol and lysosomes showing poorer agreement with observed dye localization, albeit well above chance levels. Overall therefore the utility of QSAR models for predicting dye localization in live cells was clearly demonstrated.
AB - Control of fluorescent dye localization in live cells is crucial for fluorescence imaging. Here, we describe quantitative structure activity relation (QSAR) models for predicting intracellular localization of fluorescent dyes. For generating the QSAR models, electric charge (Z) calculated by pKa, conjugated bond number (CBN), the largest conjugated fragment (LCF), molecular weight (MW) and log P were used as parameters. We identified the intracellular localization of 119 BODIPY dyes in live NIH3T3 cells, and assessed the accuracy of our models by comparing their predictions with the observed dye localizations. As predicted by the models, no BODIPY dyes localized in nuclei or plasma membranes. The accuracy of the model for localization in fat droplets was 92%, with the models for cytosol and lysosomes showing poorer agreement with observed dye localization, albeit well above chance levels. Overall therefore the utility of QSAR models for predicting dye localization in live cells was clearly demonstrated.
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U2 - 10.2174/1386207319666160408150528
DO - 10.2174/1386207319666160408150528
M3 - Article
C2 - 27055752
AN - SCOPUS:84974703380
SN - 1386-2073
VL - 19
SP - 378
EP - 383
JO - Combinatorial Chemistry and High Throughput Screening
JF - Combinatorial Chemistry and High Throughput Screening
IS - 5
ER -