Experimental and molecular modeling studies on the interaction of the Ru(II)-piroxicam with DNA and BSA

• Synthesis and characterization of a new piroxicam Ru(II) complex, trans-[Ru(Pir)2(CH3CN)2].
• The DNA photocleavage by the complex.
• Investigation of DNA-Pir, BSA-Pir, DNA-complex and BSA-complex interactions by several experimental methods.
• The molecular docking study of the Ru(II) complex with DNA and BSA.
• The experimental data are in good agreement with the molecular modeling.

A mononuclear Ru(II) complex containing two piroxicam (Pir−) ligands was synthesized and fully characterized. Interaction studies of the Pir− anion and the Ru(II) complex with DNA and BSA were carried out using spectroscopic techniques. The results suggested that the Pir− anion binds to DNA in a moderately strong fashion via intercalation between the base stacks of double–stranded DNA, while the Ru(II) complex is a groove binder and interacts with DNA with more affinity. Moreover, the results demonstrated that the microenvironment and the secondary structure of BSA were changed in the presence of Pir‾ and Ru(II) complex. The free Pir‾ ligand and the Ru(II) complex can lead to the photocleavage of DNA supercoiled pUC57. Finally, the binding of the Ru(II) complex to BSA and DNA was modeled by molecular docking and molecular dynamic simulation methods.

The binding properties of trans-[Ru(Pir)2(CH3CN)2] and Pir− with FS-DNA and BSA have been studied. The molecular docking was performed to obtain detailed binding information for the interaction of the complex with DNA and BSA.Figure optionsDownload as PowerPoint slide