Interaction mechanism of 2-aminobenzothiazole with herring sperm DNA

► 2-ABT interacts with hs-DNA in minor groove binding mode to form complex in the ratio 1:1. ► DNA conformation changes after binding with 2-ABT. ► ABT-DNA complex is simulated using Autodock and binding free energy is also calculated. ► Besides Van der Waals force, hydrogen bond between adenine and 2-ABT plays an important role. ► Sequence specificity of the binding is verified by the effect of DNA bases on 2-ABT.