| Summary: | Life-threatening fungal infections accounts for a major global health burden especially for individuals suffering from cancer, acquired immune deficiency syndrome (AIDS), or autoimmune diseases. (2<i>E</i>)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1<i>H</i>-imidazol-1-yl)propylidene]-<i>N</i>-(2-chlorophenyl)hydrazinecarboxamide has been synthesized and characterized using various spectroscopic tools to be evaluated as a new antifungal agent. The (<i>E</i>)-configuration of the imine moiety of the title molecule has been unequivocally identified with the aid of single crystal X-ray analysis. The molecular structure of compound <b>4</b> was crystallized in the monoclinic, <i>P</i>2<sub>1</sub>/c, <i>a</i> = 8.7780 (6) Å, <i>b</i> = 20.5417 (15) Å, <i>c</i> = 11.0793 (9) Å, <i>β</i> = 100.774 (2)°, <i>V</i> = 1962.5 (3) Å<sup>3</sup>, and <i>Z</i> = 4. Density functional theory computations have thoroughly explored the electronic characteristics of the title molecule. Moreover, molecular docking studies and Hirshfeld surface analysis were also executed on the title compound <b>4</b>. The in vitro antifungal potential of the target compound was examined against four different fungal strains.
|
|---|