Molecular docking-aided AIEgen design: concept, synthesis and applications

Aggregate-induced emission luminogens (AIEgens) have been widely used in biological imaging, chemical sensing, and disease treatments. The rational design and construction of AIEgens have received considerable research interests during the last few years. Herein, molecular docking-aided AIEgen design has been reasonably proposed and AIEgen TBQZY with excellent ¹O₂ generation ability has been synthesized. The newly developed TBQZY could efficiently kill S. epidermidis and methicillin-resistant S. epidermidis (MRSE) by tightly binding to bacteria and triggering the accumulation of ¹O₂ in bacteria. TBQZY specifically regulated the immune system and polarized macrophages from M1 to M2 to accelerate the elimination of biofilm in vivo. In addition, healing acceleration was observed in chronic wounds treated with TBQZY, and side effects were negligible. Meanwhile, TBQZY had extraordinary potential for combating drug-resistant bacteria in the clinical setting. This research not only provided new concepts for the design of AIEgens, but also shed some lights on the discovery of drugs against drug-resistant bacteria.