biostudies-literatureUnknown16Li RBy the introduction of the -tBu groups into aza-BODIPY core, di-tert-butyl-substituted aza-BODIPYs at 3,5-sites (tBuazaBDPs) were prepared for the first time. Based on the X-ray analysis of CN-tBuazaBDP, this molecular structure is twisted. Near-infrared dye SMe-tBuazaBDP has the ultra-large Stokes shift (152 nm) in aza-BODIPY system, combining with the twisted intramolecular charge transfer and the free rotation of the -tBu groups at 3,5-sites. Although the barrier-free rotors of the distal -tBu groups in SMe-tBuazaBDP result in low fluorescence quantum yield, the photothermal conversion efficiency is markedly enhanced. SMe-tBuazaBDP nanoparticles with low power laser irradiation were proven to block cancer cell cycle, inhibiMaterials today. Bio100446https://www.ebi.ac.uk/biostudies/studies/S-EPMC9527945biostudies-literatureAttachment of -tBu groups to aza-BODIPY core at 3,5-sites with ultra-large Stokes shift to enhance photothermal therapy through apoptosis mechanism.PMC9527945Zhang DLv MRen JJiang XDWang GLi RWang HDu JZhang SWang ZfalseAttachment of -tBu groups to aza-BODIPY core at 3,5-sites with ultra-large Stokes shift to enhance photothermal therapy through apoptosis mechanism.By the introduction of the -tBu groups into aza-BODIPY core, di-tert-butyl-substituted aza-BODIPYs at 3,5-sites (tBuazaBDPs) were prepared for the first time. Based on the X-ray analysis of CN-tBuazaBDP, this molecular structure is twisted. Near-infrared dye SMe-tBuazaBDP has the ultra-large Stokes shift (152 nm) in aza-BODIPY system, combining with the twisted intramolecular charge transfer and the free rotation of the -tBu groups at 3,5-sites. Although the barrier-free rotors of the distal -tBu groups in SMe-tBuazaBDP result in low fluorescence quantum yield, the photothermal conversion efficiency is markedly enhanced. SMe-tBuazaBDP nanoparticles with low power laser irradiation were proven to block cancer cell cycle, inhibi2022-01-01T00:00:00Z2022 Dec2025-04-19T10:00:27.231Z2024-11-21T02:21:24.788ZS-EPMC95279453619955910.1016/j.mtbio.2022.100446