Drug binding disrupts chiral water structures in the DNA first hydration shell
Santiago T, Konstantinovsky D, Tremblay M, Perets E, Hammes-Schiffer S, Yan E. Drug binding disrupts chiral water structures in the DNA first hydration shell. Chemical Science 2025, 16: 6853-6861. PMID: 40110517, PMCID: PMC11917447, DOI: 10.1039/d4sc08372e.Peer-Reviewed Original ResearchHydration structureMinor grooveVibrational sum frequency generation spectroscopyNetropsin bindingSum frequency generation spectroscopyChiral SFG spectraHydrogen-bonded waterProbe changesMinor groove of DNAAdenine-thymine sequencesDNA minor grooveGroove of DNABinding to duplex DNASFG spectraCarbonyl groupIntermolecular interactionsHydration shellWater structureAmbient conditionsHydrated DNAMolecular interactionsSmall molecule drugsDuplex DNADrug bindingNetropsin
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