Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity

Zouchoune, Bachir

doi:10.1007/s11224-021-01725-x

Cited by 7 publications

(2 citation statements)

References 93 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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].…”

Section: Introductionmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Allal

Nemdili²,

Zerizer

et al. 2023

Struct Chem

Self Cite

View full text Add to dashboard Cite

Density functional theory (DFT) calculations and molecular docking have been carried out on natural products containing eugenol, gingerol, ascorbic acid, oleurpoein, piperine, hesperidin, quercetin, Luteolin, and curcumin in order to predict their biological activities and to analyze their pancreatic lipase inhibition. The biological activity predictions are based on the global and local chemical descriptors, namely, HOMO–LUMO gaps, chemical hardness, chemical potential, electrophilicity, dipole moment, and Fukui functions. Our findings show that the studied compounds can be divided into two groups based on the chemical descriptors; the first group is composed of eugenol, gingerol, ascorbic acid, and oleuropein and the second one is composed of piperine, hesperidin, quercetin, Luteolin, and curcumin depending on the HOMO–LUMO gaps and electrophilicity values predicting best reactivity for the second group than the first one. The frontier orbitals offer a deeper insight concerning the electron donor and electron acceptor capabilities, whereas the local descriptors resulting from Fukui functions put emphasis on the active sites of different candidate ligands. The molecular docking was performed in order to compare and identify the inhibition activity of the natural candidate ligands against pancreatic lipase which were compared to that of synthesized ones. The molecular docking results revealed that the Luteolin compound has the best binding affinity of −8.56 kcal/mol due to their unique molecular structure and the position of -OH aromatic substituents. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-023-02176-2.

show abstract