Structural, antimicrobial, and molecular docking study of 3-(1-(4-hydroxyphenyl)amino) ethylidene)chroman-2,4-dione and its corresponding Pd complex

Abstract

Synthetic coumarins are a class of compounds with promising biological functions. The structure of the 4-hydroxycoumarin derivative, 3-(1-(4-hydroxyphenyl)amino) ethylidene) chroman-2,4-dione, and its corresponding Pd complex, are described in this contribution. Inter- and intramolecular interactions governing stability were analyzed by the Natural Bond Orbital and Quantum Theory of Atoms in Molecules approaches. The antimicrobial activity towards several microorganisms was assessed and differences in activity towards Escherichia coli DNA Gyrase B enzyme were investigated by molecular docking.