Theoretical investigation of stereochemistry and solvent influence on antioxidant activity of ferulic acid

Urbaniak, Alicja; Szeląg, Małgorzata; Molski, Marcin

doi:10.1016/j.comptc.2013.02.018

Cited by 89 publications

(79 citation statements)

References 47 publications

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“…The chemical hardness η and chemical potential µ can be calculated by the relation η = (1−A)/2 = 2.1755 and µ = (−I + A)/2 = −4.055, χ = (I + A)/2 where A and I are called as first ionization potential and electron affinity of the molecule [25] and are tabulated in Table III. Urbaniak et al [26] have found the HOMO-LUMO energy gap of cis−trans ferolic acid in the ethanol phase to be 3. …”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

et al. 2017

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In this work an attempt is made to analysis of the possible different conformers of p-coumaric acid (PCA) by using density functional method. The total energy of four possible conformers were calculated by using B3LYP/6-311G(d,p) method. Computational result identifies that the most stable conformer of PCA is C2. The formation of inter-and intra-molecular hydrogen bonding between -OH and -COOH group gave the evidence for dimer formation for PCA molecule. The highest occupied-lowest unoccupied molecular orbital analysis shows that the negative electrostatic region situated over the -COOH group and positive electrostatic potential region are localized on ring system and all hydrogen. The PCA has been screened to anti-microbial activity and found to exhibit antibacterial effects. Molecular docking results suggest that PCA may exhibit inhibitory activity against lung cancer protein and may act as potential against lung cancer.

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Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

et al. 2017

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“…[187][188][189] Any such excited state bond fission will be in direct competition with non-radiative IC paths and thus reduce the photostability of CA. Several theoretical studies have addressed the strong near-UV absorption of FA, [190][191][192][193] while others have used highly correlated multi-reference methods to explore its possible excited state decay mechanisms. 191 These identify E -Z isomerism (Fig.…”

Section: Molecular Constituents In Commercial Sunscreensmentioning

confidence: 99%

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

et al. 2017

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Evolution has ensured that plants and animals have developed effective protection mechanisms against the potentially harmful effects of incident ultraviolet radiation (UVR). Tanning is one such mechanism in humans, but tanning only occurs post-exposure to UVR. Hence, there is ever growing use of commercial sunscreens to pre-empt overexposure to UVR. Key requirements for any chemical filter molecule used in such a photoprotective capacity include a large absorption cross-section in the UV-A and UV-B spectral regions and the availability of one or more mechanisms whereby the absorbed photon energy can be dissipated without loss of the molecular integrity of the chemical filter. Here we summarise recent experimental (mostly ultrafast pump-probe spectroscopy studies) and computational progress towards unravelling various excited state decay mechanisms that afford the necessary photostability in chemical filters found in nature and those used in commercial sunscreens. We also outline ways in which a better understanding of the photophysics and photochemistry of sunscreen molecules selected by nature could aid the design of new and improved commercial sunscreen formulations.

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“…In view of these biological effects, its several pharmacological activities, such as antioxidant [2], antiaging [3], anti-inflammatory [4], and antithrombotic properties [5], have been widely exploited. In addition, sodium ferulate, a salt of FA, has been used for the treatment of cardiovascular and cerebrovascular diseases [6–8].…”

Section: Introductionmentioning

confidence: 99%

Ultrasensitive Detection of Ferulic Acid Using Poly(diallyldimethylammonium chloride) Functionalized Graphene-Based Electrochemical Sensor

Liu

Gao

Zhang

et al. 2014

Journal of Analytical Methods in Chemistry

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The electrochemical redox of ferulic acid (FA) was investigated systematically by cyclic voltammetry (CV) with a poly(diallyldimethylammonium chloride) functionalized graphene-modified glassy carbon electrode (PDDA-G/GCE) as a working electrode. A simple and sensitive differential pulse voltammetry (DPV) technique was proposed for the direct quantitative determination of FA in Angelica sinensis and spiked human urine samples for the first time. The dependence of the intensities of currents and potentials on nature of the supporting electrolyte, pH, scan rate, and concentration was investigated. Under optimal conditions, the proposed sensor exhibited excellent electrochemical sensitivity to FA, and the oxidation peak current was proportional to FA concentration in the range of 8.95 × 10−8 M ~5.29 × 10−5 M, with a relatively low detection limit of 4.42 × 10−8 M. This fabricated sensor also displayed acceptable reproducibility, long-term stability, and high selectivity with negligible interferences from common interfering species. Besides, it was applied to detect FA in Angelica sinensis and biological samples with satisfactory results, making it a potential alternative tool for the quantitative detection of FA in pharmaceutical analysis.

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Theoretical investigation of stereochemistry and solvent influence on antioxidant activity of ferulic acid

Cited by 89 publications

References 47 publications

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

Conformational Stability, TGA, and Molecular Docking Investigations of p-Coumaric Acid with Special Relevance to Anti-Cancer and Antibacterial Activity

Photoprotection: extending lessons learned from studying natural sunscreens to the design of artificial sunscreen constituents

Ultrasensitive Detection of Ferulic Acid Using Poly(diallyldimethylammonium chloride) Functionalized Graphene-Based Electrochemical Sensor

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