Evaluation of Photophysical Properties and Biological Applications of Diarylmethanes

Diarylmethane derivatives represent a versatile class of organic molecules with promising therapeutic relevance owing to their structural diversity and favorable drug‐like attributes. Although their synthesis has been widely studied, their biomedical potential remains comparatively underexplored. In this work, a panel of biaryl‐ and teraryl‐cored diarylmethanes was examined for their electronic and photophysical characteristics, alongside an assessment of their biological activities through integrated experimental and computational approaches. The compounds displayed significant binding affinity toward biomacromolecules (BSA as 216.12 M −1 , while for ct‐DNA, it is 5.47 × 10 5 M −1 ), including proteins and nucleic acids. To further probe their anticancer potential, molecular docking was performed against the active site of PARP1 (PDB ID: 5HA9), a key enzyme implicated in cancer progression, followed by molecular dynamic simulations to elucidate binding mechanisms. Computational findings indicated a favorable docking pose and robust interaction profile within the PARP1 binding pocket, with minimal perturbation to protein stability and conformation. The anti‐inflammatory properties of the synthesized derivatives were evaluated via protein‐denaturation inhibition assays. Moreover, AI‐driven in silico tools were employed to predict the anticancer activity. Additionally, pharmacokinetic and pharmacodynamic analyses were conducted to assess their drug‐likeness.