title: 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 [...].
authors.affiliation: Posgrado en Ciencias Farmacobiológicas, Universidad Autónoma de San Luis Potosí, 78210 San Luis Potosí, Mexico. angeles.zermeno@uaslp.mx.
authors.forename: María de Los Ángeles
authors.initials: ML
authors.lastname: Zermeño-Macías
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, Av. Dr. Manuel Nava No. 6 Zona Universitaria, 78210 San Luis Potosí, Mexico. gcmm@uaslp.mx.
authors.forename: Marco Martín
authors.initials: MM
authors.lastname: González-Chávez
authors.affiliation: Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, 09340 Ciudad de México, Mexico. fm@xanum.uam.mx.
authors.forename: Francisco
authors.initials: F
authors.lastname: Méndez
authors.affiliation: Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, Av. Dr. Manuel Nava No. 6 Zona Universitaria, 78210 San Luis Potosí, Mexico. rogochau@gmail.com.
authors.forename: Rodolfo
authors.initials: R
authors.lastname: González-Chávez
authors.affiliation: Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana, Unidad Iztapalapa, 09340 Ciudad de México, Mexico. arletterichaud@gmail.com.
authors.forename: Arlette
authors.initials: A
authors.lastname: Richaud
mesh_terms: D000465:Algorithms; D000935:Antifungal Agents / Q000737:chemistry* / Q000494:pharmacology*; D005658:Fungi / Q000187:drug effects; D007211:Indoles / Q000737:chemistry* / Q000494:pharmacology*; D008826:Microbial Sensitivity Tests; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D055672:Static Electricity; D013329:Structure-Activity Relationship
chemical_list: D000935:Antifungal Agents; D007211:Indoles
keywords: DFT; Fukui function; HSAB principle; MEP; antifungal activity; indol-4-ones; structure-activity analysis