Publication

Abstract : Metal complexes derived from a pyrazole-based ligand [Zn(Hdpz)(dpz)(Pv)2] (1) and [CdHdpz)(dpz)(Pv)] (2) have been synthesized where, (Hdpz) = 3,5-dimethylpyrazole, (Pv) = pivalic acid) and characterized by various spectroscopic and thermal analysis techniques. The structure of 2 was confirmed using the single crystal X-ray diffraction (SCXRD) technique, which revealed that the complex exhibits an octahedral geometry. The supramolecular interactions present in the crystal system were studied with Hirshfeld surface (HS) analysis. Also, energy frameworks have been built by using different intermolecular interaction energies to study the stability of the molecule and to determine the dominant energy type. Molecular docking analysis of 1 and 2 focusing on their interactions with B-DNA dodecamer (PDB ID 9BNA), showed that the docked complexes exhibit strong binding affinity to the DNA by interacting with specific functional groups while maintaining the structural integrity of the double-helical form.