Exhibiting environment sensitive optical properties through multiscale modelling: A study of photoactivatable probes

•Activatable fluorescent probe assesses tumor biomarker cyclooxygenase-2 enzyme.•The ANQ-IMC-6 probe relies on its good binding scaffold and optical properties.•Multi-scale modelling is used to simulate the probe in water and in the enzyme.•Changes in electronic interactions and strong conformational versatility are seen.•Environment sensitive probes can be found effective in absorption experiments.