Prediction of intracellular localization of fluorescent dyes using QSAR models.

Prediction of intracellular localization of fluorescent dyes using QSAR models.
Comb Chem High Throughput Screen. 2016 Apr 8;
Authors: Uchinomiya S, Horobin RW, Alvarado-Martínez E, Peña-Cabrera E, Chang YT
Abstract
Control of fluorescent dye localisation in live cells is crucial for fluorescence imaging. Here, we describe quantitative structure activity relation (QSAR) models for predicting intracellular localisation 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 localisation of 119 BODIPY dyes in live NIH3T3 cells, and assessed the accuracy of our models by comparing their predictions with the observed dye localisations. As predicted by the models, no BODIPY dyes localised 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 localisation, albeit well above chance levels. Overall therefore the utility of QSAR models for predicting dye localisation in live cells was clearly demonstrated.
PMID: 27055752 [PubMed - as supplied by publisher]

Source: Combinatorial Chemistry and High Throughput Screening - April 7, 2016 Category: Chemistry Authors: Uchinomiya S, Horobin RW, Alvarado-Martínez E, Peña-Cabrera E, Chang YT Tags: Comb Chem High Throughput Screen Source Type: research