Study on the interaction of the drug mesalamine with calf thymus DNA using molecular docking and spectroscopic techniques

• This study was performed to reposition drugs approved for other indications as anticancer agents.
• The 5-ASA molecule binds with the minor groove of the duplex CT-DNA (GC region).
• Several spectroscopic techniques have been used in this research.

The interaction of CT-DNA with the drug mesalamine (5-ASA) at physiological pH has been investigated by absorption, emission, circular dichroism (CD), cyclic voltammetry (CV), viscosity studies and molecular modeling. Thermodynamic parameters (ΔH > 0 and ΔS < 0) indicated that hydrogen bond and van der Waals play main roles in the binding of 5-ASA to CT-DNA. Ethidium bromide (EB) displacement studies revealed that 5-ASA did not have any effect on ethidium bromide (EB) bound DNA which is indicative of groove binding. The results obtained from experimental and molecular modeling showed that 5-ASA is a minor groove binder of DNA and preferentially binds to GC rich regions.

The interaction of CT-DNA with the drug mesalamine has been investigated. The results showed that this drug is a minor groove binder of DNA and preferentially binds to GC rich regions.Figure optionsDownload as PowerPoint slide