Small Molecule AIEgens for Illuminating Sub-Cellular Endoplasmic Reticulum, Mitochondria, and Lysosomes.

Organelles are the working hubs of the cells. Hence, visualizing these organelles inside the cells is highly important for understanding their roles in pathological states and development of therapeutic strategies. Herein, we report the development of a novel highly substituted oxazoles with modular scaffolds (AIE-ER, AIE-Mito, and AIE-Lyso), which can home into endoplasmic reticulum (ER), mitochondria, and lysosomes inside the cells. These oxazoles showed remarkable aggregation-induced emission (AIE) property in water and in the solid state due to dual intramolecular H-bonding, which was confirmed by pH- and temperature-dependent fluorescence studies followed by molecular dynamics (MD) simulations and density functional theory (DFT) calculations. Confocal laser scanning microscopy studies revealed that AIE-ER, AIE-Mito, and AIE-Lyso efficiently homed into ER, mitochondria and lysosomes, respectively, in the HeLa cervical cancer cells and non-cancerous human retinal pigment epithelial RPE-1 cells within 3 h without showing any toxicity to the cells with high sub-cellular photostability. To the best of our knowledge, this is the first report of highly substituted oxazole-based small molecule AIEgens for organelle imaging. We anticipate these novel AIEgens have promise to image sub-cellular organelles in different diseased states as well as understanding the inter-organelle interactions towards the development of novel therapeutics.

Rational design of non-fullerene acceptors via side-chain and terminal group engineering: a computational study.

We investigated the optoelectronic and photovoltaic properties of three types of acceptor-donor-acceptor-based non-fullerene acceptor (NFA) molecules for organic solar cell (OSC) applications. Density functional theory and its time-dependent variant were employed to compute the quadrupole moment perpendicular to the π-system (Q20), open circuit voltage (VOC), and other relevant solar cell parameters. The role of functionalization in the acceptor unit on the overall device performance was explored by incorporating halogen and methoxy-based electron-withdrawing groups. The electronegativity differences between the halogen atoms and the methoxy group demonstrated contrasting effects on the energy levels, molecular orbitals, and absorption maximum. We observed a trade-off between short-circuit current (JSC) and VOC, which was further substantiated by an inverse correlation between Q20 and VOC. We found an optimum value of Q20 in the range of 80 to 130 ea02 to achieve an optimized solar cell performance. Among the designed systems, Se-derived NFAs with a small band gap, red-shifted absorption maximum, high-oscillator strength, small exciton binding energy, and optimum Q20 turned out to be potential candidates for future applications. These criteria can be generalized to design and screen next-generation non-fullerene acceptors to achieve improved OSC performance.