How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation

Abstract

DFT/B3LYP calculations have been performed on series of molecules of natural products containing cinnamon and citrus, namely, cinnamic aldehyd, ascorbic acid and hesperidin. This theoretical investigation predicts the biological activities of mixtures between cinnamon and ascorbic acid and between cinnamon and hesperidin based on already proven values for these molecules. The strength of the intermolecular interactions is evaluated in term of energy decomposition of the total interaction energy Δ E int between molecules, which are mainly governed by electrostatic interactions. The HOMO–LUMO gaps explain that the possible charge transfer interactions that take place within the molecules are responsible for the molecular reactivity of the studied molecules. The chemical hardness, the chemical potential and the electrophilicity indexes are good indicators for biological activities showing their improvement to that of cinnamon itself. The mixture of hesperidin and cinnamon could be an excellent blood thinner with the regard to its polarity’s enhancement.

Hesperidin Mitigates Cyclophosphamide-Induced Testicular Dysfunction via Altering the Hypothalamic Pituitary Gonadal Axis and Testicular Steroidogenesis, Inflammation, and Apoptosis in Male Rats

“…CP treatment combined with several protective supplements, including polyphenols, vitamins, and minerals, has been suggested [ 20 ] to overcome such damaging impacts. HSP, owing to its antioxidant/anti-inflammatory effects, could be beneficial [ 21 , 22 ].…”

Molecular structures, chemical descriptors, and pancreatic lipase (1LPB) inhibition by natural products: a DFT investigation and molecular docking prediction

“…Based on the computed global and local chemical descriptors of density functional theory (DFT) study, we will attempt to compare and to predict the evolution of the possible biological activities for the aforementioned natural products. The chemical descriptors, namely the HOMO-LUMO gaps, chemical potential, chemical hardness [53,54], and electrophilicity indexes [55][56][57], are global reactivity descriptors which have been calculated by means of DFT/B3LYP method to predict biological activities [58][59][60] with high performance in predicting global chemical reactivity tendencies. The electrophilicity is a considerable index of reactivity permitting a quantitative classification of the electrophilic nature of a molecule [58][59][60].…”

“…The chemical descriptors, namely the HOMO-LUMO gaps, chemical potential, chemical hardness [53,54], and electrophilicity indexes [55][56][57], are global reactivity descriptors which have been calculated by means of DFT/B3LYP method to predict biological activities [58][59][60] with high performance in predicting global chemical reactivity tendencies. The electrophilicity is a considerable index of reactivity permitting a quantitative classification of the electrophilic nature of a molecule [58][59][60]. The Fukui functions, local electrophilicity, and local softness [61,62] are investigated to get an overview of the local reactivity and site selectivity to better understand the chemical interactions.…”