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

Molecules. 2017 Mar 8;22(3):427. doi: 10.3390/molecules22030427.

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; Fukui function; HSAB principle; MEP; antifungal activity; indol-4-ones; structure-activity analysis.

MeSH terms

  • Algorithms
  • Antifungal Agents / chemistry*
  • Antifungal Agents / pharmacology*
  • Fungi / drug effects
  • Indoles / chemistry*
  • Indoles / pharmacology*
  • Microbial Sensitivity Tests
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Structure
  • Static Electricity
  • Structure-Activity Relationship

Substances

  • Antifungal Agents
  • Indoles