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Theoretical investigation on interacting zones of certain flavones

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Field Value
 
Title Theoretical investigation on interacting zones of certain flavones
 
Creator G, Sivaranjani
K, Vanitha
K, Sadasivam
 
Subject Molecular polarity index
Electrostatic potential
Electrophilic region
Nucleophilic region
Degree of balance
 
Description 176-180
Quantitative molecular electrostatic potential (MESP) analysis is performed to delineate the reactive sites of the six plant secondary metabolites from the flavone family. Reactive sites are visualized and interpreted through the MESP descriptors (A+, A-, 𝜎+
2, 𝜎−
2, 𝜐, 𝜐𝜎𝑇𝑜𝑡2 and MPI) which reveals the accepting and donating propensity of H-bond. In addition, the mostnegative potential Vmin(r) is obtained by the presence of delocalized π-electrons or lone pair of electrons in the compounds, as the result of increasing electron density. Also, partial positive charges generated near the H-atoms in the compounds will increase the magnitude of most positive potential Vmax(r). Density functional theory (DFT) tool is employed to elucidate the MESP for apigenin (CA), scutellarein (CB), chrysoeriol (CC), hispidulin (CD), myricetin (CE) and mearnsetin (CF). Depending on these considerations, active reactive site of the chosen compounds is explored.
 
Date 2024-02-21T07:28:36Z
2024-02-21T07:28:36Z
2024-02
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63374
https://doi.org/10.56042/ijc.v63i2.5075
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(02) [Feb 2024]