Antiparallel π···π and C−H···H−C contacts in a novel Zn(II) coordination solid involving π-hole tetrel bonding interactions: A combined experimental and theoretical study, Hirshfeld surface analysis, molecular docking and potential drug property

•A novel Zn(II) complex involving chelating bidentate benzoato ligand is synthesized and characterized by single X-ray diffraction, electronic and vibrational spectroscopy.•The crystal structure is stabilized by various supramolecular contacts including the π-hole tetrel bonding interactions.•Important non-covalent interactions are studied by Hirshfeld surface analysis and different theoretical tools.•Molecular docking study shows that the complex is effective in the inhibition of some selected enzymes.•ADMET calculations support its candidature as a drug candidate. A new Zn(II) coordination complex viz. [Zn(η2-Bz)(3-CNpy)(H2O)3]·Bz (1) [Bz = benzoate and 3-CNpy = 3-cyanopyridine] has been synthesized at room temperature and characterized by elemental analyses, electronic spectroscopy, FT-IR spectroscopy and single crystal X-ray diffraction.The molecules of 1 self-complimentarily assemble to form a 1D double-chain, stabilized by antiparallel π···π, C−H···H−C and π(nitrile)···π interactions along with other non-covalent interactions. These double-chains get interconnected through hydrogen bonding and π-hole tetrel bonding interactions to give a layered supramolecular architecture for 1. The interesting non-covalent interactions in 1 are studied by Hirshfeld surface analysis and different theoretical tools.The compound was docked with esterase as well as with glucosidase in order to check its biological potential. It was depicted from results that the compound 1 showed good docking score along interactions (2D and 3D) with amino acid residues located on the active sites of the selected enzymes. These in silico studies predicted that the synthesized compound may be effective against diseases related to these enzymes. To investigate the drug potential of 1, its pharmacokinetic and toxicokinetic properties were evaluated by ADMET calculations. [Display omitted] Molecular docking, pharmacokinetic and toxicokinetic properties of a Zn(II) coordination compound involving energetically significant antiparallel π···π and C−H···H−C contacts with π-hole tetrel bonding interactions.