Recently, the recognition of computational chemistry potential is growing, because of its applicability for design of substances and studying their properties using computer programs and modelling approaches that help solve various problems. Computational chemistry is involved in the design of advanced fluorescent probes which can be employed in sensing of various analytes. Favipiravir (FVR) is an antiviral drug recommended for the treatment of COVID-19, known for its broad-spectrum activity against RNA viruses by inhibiting viral RNA-dependent RNA polymerase. This study introduces the first-ever integration of computational density functional theory (DFT) and experimental spectrofluorimetric approach to design a highly sensitive spectrofluorimetric method for estimation of FVR in its bulk form and human plasma. The DFT analysis was carried out to investigate the affinity of Zirconium (Zr