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The purpose of this thesis is to correlate the DFT results with the reported antifungal and or antibiotic activities. The optimized molecular geometry, bond lengths, bond angles and band gap were investigated. In this regard various heterocyclic compounds were used to find out their Quantum chemical parameters of the compounds viz. EA, IP, Electronegativity, hardness and softness showed strong correlation with the reported antifungal activity of studied compounds. Geometrical parameters have been compared with the available experimental results. The structure-activity relationship was also studied. The heterocyclic compounds studied in the era of the current thesis are benzoyl thiourea derivatives Linked with morpholine and piperidine, thiourea derivatives containing a thiazole moiety and allantofuranone and related compounds containing -lactone.