Anti-microbial evaluation, Experimental and Theoretical Insights into Molecular Structure, Electronic Properties, and Chemical Reactivity of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one
Journal: Journal of Applied Organometallic Chemistry (Vol.1, No. 2)Publication Date: 2021-05-01
Authors : Rahul Shinde; Vishnu A Adole;
Page : 48-58
Keywords : anti-microbial; computational; HOMO-LUMO; MSEP; Chalcone;
Abstract
The present investigation describes antimicrobial, computational, study of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one (IMDHI) molecule. The spectroscopic characterization methods such 1H NMR, and 13C NMR techniques were used to confirm the structure of the (IMDHI) molecule. Antimicrobial activity of the IMDHI molecule was evaluated against two Gram-negative (E. coli & P.Vulgaris) and two Gram-positive (S. aureus & B. subtilis) bacteria whereas antifungal investigation was performed against A.Niger and C.albicans fungal species. The IMDHI molecule is found to display a strong activity against E. coli, P.Vulgaris, and, B. subtilis bacterial strains. The density functional theory (DFT) calculations were performed using the Gaussian-03 package. The B3LYP/6-31G(d,p) basis set was used for the evaluation of the molecular structure, electronic properties, and chemical reactivity properties. ionization potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential were calculated using HOMO and LUMO energy values. To investigate the electron distribution, Mulliken atomic charges and molecular electrostatic potential surfaces were discussed.
Other Latest Articles
- Análisis de las encuestas de satisfacción realizadas en consulta de farmacia hospitalaria. Comparación de resultados
- Caracterización de cepas rizosféricas pertenecientes al género Paraburkholderia sp. aisladas de la sierra norte del Estado de Puebla
- Búsqueda in silico de inhibidores de Quorum Sensing y estudios preclínicos en Chromobacterium violaceum
- Distribution of Triatoma (Meccus) phyllosoma and Triatoma (Meccus) longipennis as vectors of Trypanosoma cruzi in the state of Aguascalientes, Mexico and surroundings
- Editorial 6(22) AyTBUAP. Sustancias poliméricas extracelulares microbianas con propiedades floculantes: una alternativa al empleo de copolímeros de acrilamida
Last modified: 2021-06-23 14:42:44