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Pseudomonas and E. coli microorganisms are linked with hospital acquired urinary infections. Also, Streptococcus and Aspergillus are causative agents of infection generally found associated with cancer. The enduring curiosity to design antibiotic compounds against such bugs has driven our attention to synthesize nitric oxidebound molybdenum complexes of pyrone-thiourea derivative-based Schiff bases directly from molybdate(VI). Structural elucidation of the complexes was carried out based on physicochemical analysis and DFT calculations. Geometric description has shown a suitable cis-octahedral structure for the synthesized complexes. Molecular geometry optimization, theoretical spectroscopy, and electron density plots are the main theoretical insights presented herein. Antimicrobial studies of a representative Schiff base ligand, metal salt (ammonium heptamolybdate tetrahydrate), sodium nitrite (NO containing compound), and two of the synthesized complexes at various concentrations were carried out to find their broad spectrum antibiotic potential as nosocomial infection fighting agents. Also, the biological activity was explained in relation to molecular charge topological parameters obtained from computational investigation.

With the COVID-19 outbreak, many challenges are posed before the scientific world to curb this pandemic. The diagnostic testing, treatment, and vaccine development for this infection caught the scientific community's immediate attention. Currently, despite the global proliferation of COVID-19 vaccination, the specific treatment for this disease is yet unknown. Meanwhile, COVID-19 detection or diagnosis using polymerase chain reaction (PCR)-based me hods is expensive and less reliable. Moreover, this technique needs much time to furnish the results. Thus, the elaboration of a highly sensitive and fast method of COVID-19 diagnostics is of great importance. The spectroscopic approach is herein suggested as an efficient detection methodology for COVID-19 diagnosis, particularly Raman spectroscopy, infrared spectroscopy, and mass spectrometry.

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