The chemical preparation, crystal structure, spectroscopic characterization and elemental analysis of the Zn(II) complex with the tetradentate ligand N -(pyridin-2-ylmethylene)nicotinohydrazide [Zn(C12H9N4O)H2O]ClO4 are reported. The Zn(II) cations are pentacoordinated, in a square pyramid fashion, by three nitrogen atoms from the organic ligand and two oxygen atoms, one of the organic molecule and the other of the water molecule. In the atomic arrangement, the organic ligands and the pentacoordinated Zn centers link each other to give a 1-D corrugated chain with the molecular formula [Zn(C12H11N4O2)H2O]n running along the b-axis direction between which the perchlorate anions intercalate by establishing C/O…H…O hydrogen bonds with these chain to form a three-dimensional network. The vibrational absorption bands were identified by infrared spectroscopy. Intermolecular interactions were investigated via Hirshfeld surfaces and electronic properties such as HOMO and LUMO energies were derived. In order to determine modes of interactions of the title compound with HIV-1 Protease 1HSG protein, molecular docking simulations were performed at molecular level.
