Prediction of intracellular localization of fluorescent dyes using QSAR Models

Shohei Uchinomiya, Richard W. Horobin, Enrique Alvarado-Martínez, Eduardo Peña-Cabrera, Young Tae Chang

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)378-383
Number of pages6
JournalCombinatorial Chemistry and High Throughput Screening
Volume19
Issue number5
DOIs
Publication statusPublished - Jun 1 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Drug Discovery
  • Computer Science Applications
  • Organic Chemistry

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