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The compounds exhibit strong DNA binding affinity and the dimer 1 predominantly binds to the minor grooves of DNA (binding energy = -5.8 kcal mol-1), whereas trimer 2 prefers the intercalative mode (binding energy = -7.1 kcal mol-1) in contrast to groove binding (binding energy = -6.2 kcal mol-1). The atypical phenomenon behind the conformational changes of biomolecules by these zinc complexes has been investigated through experimental procedures and further corroborated theoretically. Apart from this, it has been found that even at ver