Fig. 1
From: Repurposing DNA-binding agents as H-bonded organic semiconductors
Molecular and electronic structures of DNA topoisomerase inhibitors tested. The top row shows the molecular structures of selected compounds possessing planar conjugated segments and hydrogen-bonding moieties (amine, amide, carbonyl, ester, ether, hydroxyl etc.) The bottom row shows corresponding optimized frontier orbitals and schematic energy level diagram of anticancer drugs as calculated using the B3LYP functional and 6–311 + G(d,p) basis set
