The piroxicam complex of cobalt(II): Synthesis in two different ionic liquids, structure, DNA- and BSA interaction and molecular modeling

•Synthesis and characterization of a new piroxicam Co(II) complex, trans-[Co(Pir)2(DMF)2].•Single-crystal X-ray crystallography for this complex.•Investigation of DNA-complex and BSA-complex interactions by several experimental methods.•The molecular docking study of the Co(II) complex with DNA and BSA.•The experimental data are in good agreement with the molecular modeling.

The mononuclear Co(II) complex, trans-[Co(Pir)2(DMF)2], where Pir is piroxicam, has been prepared in two different ionic liquids and fully characterized. The interaction of the complex with CT-DNA and BSA has been monitored using different analytical methods. The results have indicated that the complex binds to CT-DNA by a groove mode and also a partial insertion of a Pir ligand between the base stacks of DNA. The molecular docking of the complex with DNA has revealed that the complex can fit into the major groove and is stabilized by intermolecular hydrogen bonding and hydrophobic interactions. The results have also shown a moderate binding propensity of the complex to BSA. The molecular modeling has indicated that the binding mode of the complex to BSA is of hydrophobic and hydrogen bond interactions.

Graphical abstractThe mononuclear Co(II) complex, trans-[Co(Pir)2(DMF)2], (where Pir is piroxicam) has been prepared in two different ionic liquids. The binding property of the complex with CT-DNA and BSA under physiological conditions has been studied using different analytical methods. The molecular docking studies were also performed to obtain detailed binding information of the Co(II) complex with DNA and BSA.Figure optionsDownload full-size imageDownload as PowerPoint slide