DFT calculations guide the design of dual-responsive molecule 9,10-phenanthrenequinone-sydnone

Abstract

With the aid of density functional theory (DFT) calculations, we designed and synthesized a dual-responsive molecule 9,10-phenanthrenequinone-sydnone PQ-Syd, enabling tandem orthogonal reactions with furan-2(3H)-one derivatives and bicyclo[6.1.0]nonyne (BCN) for turn-on and fluorescence modulation. The PQ-Syd has been applied for protein labeling, and has potential for rapid screening of cells.