Mucormycosis is a severe fungal infection which mainly caused by filamentous fungi of the Absidia sp., Rhizopus sp., Cunninghamella sp, Mucor sp., and Rhizomucor sp. Moreover, the pandemic of the SARS-CoV-2 virus expands the need to interfere with spread of the airborne respiratory infections. Accordingly, developing cutting-edge solutions to restrict and/or prevent air contamination by infectious microbes are very warranted. The current work aims to prepare biocidal La-nano complex treated filters and assess their anti-fungal capacity against 20 Rhizopus oryzae, 10 Candida albicans, and 11 Aspergillus fumigatus. These fungi were isolated from the inside parts of the air conditioning systems in the rehabilitation rooms for COVID-19 patients. The obtained results demonstrated that the prepared were able to significantly decrease the invading microbes and eradicate Rhizopus, Aspergillus, Mucor, Candida albicans isolates at 0.64 mg/ml concentration. DFT study compares the electronic properties and reactivity of a ligand in its uncoordinated form with its lanthanum complex. The ligand exhibits lower binding energy, ionization potential, electron affinity, absolute electronegativity, and chemical potential when coordinated with lanthanum. In contrast, the lanthanum complex has a smaller energy gap, absolute hardness, and global softness.