Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity

Abstract

Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]

Keywords

• DFT
• HSAB principle
• indol-4-ones
• Fukui function
• MEP
• antifungal activity
• structure-activity analysis