Herein we report the results of our exploration of a Schiff base ligand derived from 2-amino-2-methyl-1-propanol and 2,5-dihydroxybenzaldehyde which is used to synthesize and characterize a Ni(II) complex [NiII2LH2(CH3OH)2(CH3COO)2].The IR spectra and electron transfer spectroscopy have been executed to justify the structure of the compoundsThe solid-state structure of the [NiII2LH2(CH3OH)2](CH3COO)2] complex has also been investigated by single crystal X-ray diffraction.Ni(II) center is hexa-coordinate with imine-N, phenolate -O, propane-OH of the ligand, two CH3OH solvents, and two CH3COO mols. occupying the coordination sphere forming a distorted octahedral geometry.The Cyclic voltammetry of the complex in DMSO solvent revealed the electronic effects of the groups on the redox potential.By employing computational methods, the ligand and [NiII2LH2(CH3OH)2](CH3COO)2] structures were optimized using common software (Gaussian 09) with the basis set of B3LYP 6-311 G Upon completion of the optimization procedure, essential phys. characteristics for validation and correlation were derived.Intermol. exchanges in the solid states were analyzed through the Hirshfeld surface.Furthermore, the investigation extends to mol. docking, the main goal of mol. docking which is to study their biol. efficacy, potential properties, and interactions survey of specific protein structures (1BG1 and CoV-2 for PDB protein ID: 6Y2F) with ligand and [NiII2LH2(CH3OH)2](CH3COO)2] structures.Also, by ADMET anal., it was found that the studied ligand follows Lipinski′s law of five wells, and based on bioactivity valuation, it has favorable drug-likeness properties.The obtained results may be more useful in drug design and its application to inhibit cancer and SARS-CoV-2.