DFT BASED INVESTIGATIONS OF ANTIBIOTIC AND ANTIFUNGAL ACTIVITY OF ALLANTOFURANONE AND RELATED γ-LACTONE COMPOUNDS

Abstract

Herein we report the correlation between the DFT outcomes and the reported antibiotic and antifungal activity of Allantofuranone and related compounds. The structure of Allantofuranone and related compounds containing γ-lactone were optimized by Density Functional Theory (DFT) using B3LYP method with 6-31G (d,p) basis set. The optimized molecular geometry, bond lengths, bond angles and band gap were investigated.The outcomes of the DFT calculations were utilised to formulate all the Quantum chemical parameters of the compounds viz. EA, IP, Electronegativity, hardness () and softness (). Structural parameters have been compared with the available experimental results, to investigate the structure-activity relationship.