Study on DNA-water interactions in drug binding recognized in prestigious #worldresearch award #spectroscopy #structures

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The research team chose a different approach. They used an optical method known as chiral-selective vibrational sum frequency generation spectroscopy (chiral SFG), which allows for detailed probes of hydration in the original environment.

Santiago and fellow researchers used both an experimental and computational approach. They used chiral SFG to probe changes in DNA hydration structures when a small-molecule drug—netropsin—binds the minor groove of DNA. Then they performed molecular dynamics simulations to model these interactions and structural changes. Based on the models, they simulated the chiral SFG spectra for direct comparison with experiments. Through this comparison, their molecular models proved to be valid.

The study found that chiral SFG can detect water displacement from the minor groove of DNA upon netropsin binding. Additionally, chiral SFG can differentiate between weakly and strongly hydrogen-bonded water hydrating DNA. Furthermore, the researchers discovered that netropsin binding displaces strongly hydrogen-bonded water molecules from the DNA minor groove. This process is crucial for the drug’s selective binding to specific DNA sequences.


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