A significant issue restricting their commercialization is the short dependability of utilitarian biomolecules. These days, enduring immunizations, antiviral specialists, and anti-infection agents without zero results are intriguing examination subjects. In continuation of our pandemic exploration interest focused on the advancement of the keen antiviral specialist for COVID-19 utilizing heterocyclic metal builds. We describe herein synthesis and structural characterization of two new Zr(IV) complexes containing ligands like resacetophenone (T-R-Zr) (I) and N-methyl-2-pyrrolidone (T-NMP-Zr) (II). The absorption character in a neat solvent, in presence of 4.5 % BSA, and the biological interaction of COVID-19 virus through molecular docking have been summarized taking the scope into coordination chemistry directly or indirectly. The two complexes in 4.5% of BSA display both blue and red shift in peaks corresponds to LCT and MLCT transitions. The molecular docking study of the complex with the crystal structure of SARS-Coronavirus-2 (PDB: 6LU7) shows strong polar interaction with various amino acids present in the spike protein. The complex shows excellent binding energies ranges in-7.0 and -4.9 kcal mol-1, respectively. This makes them potential lead compounds for development into candidates against the SARS-Coronavirus-2. The absorption spectral behavior insolvent and in 4.5 % BSA has been found to show the importance of our complex in biological application especially in COVID-19 treatment studies. Furthermore, we investigated the basic energies like potential and steric energy of the complex through Gaussian energy calculations.