Molecular structure and microbiological activity of alkali metal 3,4-dihydroxyphenylacetates

Samsonowicz, M.; Regulska, E.; Świsłocka, Renata; Butarewicz, Andrzej

doi:10.1016/j.jscs.2018.01.009

Cited by 11 publications

(3 citation statements)

References 25 publications

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“…The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies as well as other general reactivity descriptors [25,26,27,28] such as ionization potential (I), electron affinity (A), electronegativity ( χ ), chemical hardness ( η ), softness (s), chemical potential ( μ ), electrophilicity ( ω ), and nucleophilicity (N) indexes calculated on the basis of the HOMO and LUMO orbital’s energy are gathered in Table 3. Reactivity descriptors were calculated as follows: I = −E HOMO ; A = −E LUMO ; χ = (I + A/2); η = (I − A)/2; s = 1/2 η ; μ = −(I + A)/2; ω = μ 2 /2 η ; N = E HOMO(nuclefil) −E HOMO( TCNE ) (nucleofilicity index N is referred to tetracyanoethylene TCE [28). The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) play an important role for predicting the charge transfer within the molecule, chemical reactivity, bioactivity, and stability of the compound [25,29].…”

Section: Resultsmentioning

confidence: 99%

Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies

et al. 2019

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The molecular structure of alkali metal rosmarinates was studied in comparison to rosmarinic acid using FT-IR, FT-Raman, 1H and 13C NMR spectroscopy, as well as density functional theory (DFT) calculations. The B3LYP/6-311+G(d,p) method was used to calculate optimized geometrical structures of studied compounds, atomic charges, dipole moments, energies, as well as the wavenumbers and intensities of the bands in vibrational and NMR spectra. Theoretical parameters were compared to experimental data. Antioxidant activity was determined using two spectrophotometric methods: (i) Assessing the ability to scavenge 1,1-diphenyl-2-picrylhydrazyl (DPPH) stable radical and (ii) assay of antioxidant power of ferric ions reducing (FRAP). The linear correlations were found between HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) energy gap and the reducing power expressed as FRAP (R = 0.77) as well as between IC50 values (the ability of quenching DPPH radicals) and Δνas-s(COO) in IR spectra (differences between asymmetric and symmetric stretching vibrations bands) (R = 0.99). Photochemical properties of studied compounds were also evaluated. The influence of alkali metal on the electronic system of the rosmarinic acid molecule was discussed.

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Section: Resultsmentioning

confidence: 99%

Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies

et al. 2019

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“…It was also reported that the molecular sites where the LUMO orbitals are distributed play an important role for the biological activities (Kawakami et al 2013 ; Kumar et al 2018 ). Furthermore, ionization potential (I) estimated as -E HOMO and electron affinity (A) estimated as -E LUMO are also considered as general reactivity identifiers (Samsonowicz et al 2018 ). HOMO–LUMO plots and calculated energy values for C2 are given in Fig.…”

Section: Resultsmentioning

confidence: 99%

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

et al. 2021

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“…Global softness () demonstrates the capacity of an atom or group of atoms to receive electrons and it is estimated by using the equation [35]. 9The electrophilicity index is calculated as in Equation 10 [36,37]. 103.…”

Section: Quantum Chemical Computationmentioning

confidence: 99%

Experimental and Theoretical Studies of Eosin Y Dye as Corrosion Inhibitors for Carbon Steel in Perchloric Acid Solution

Attar

Benchadli

Messaoudi

et al. 2020

Bull. Chem. React. Eng. Catal.

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The adsorption behavior and the inhibition performance of Eosin Y Dye for carbon steel corrosion in 1 M perchloric acid solution have been carried using weight loss and scanning electron micrograph (SEM) techniques as well theoretical calculations based on density functional theory (DFT). The studied inhibitor concentrations were between 5´10-5 M and 5´10-3 M. Results obtained revealed that Eosin Y is an effective inhibitor and its inhibition efficiency increases with increasing concentration to attain 96.91% at 5´10-3 M at 30 °C. Thermodynamic parameters such as adsorption heat, adsorption entropy and adsorption free energy were obtained from experimental data of the temperature studies of the inhibition process at five temperatures ranging from 20 to 60 °C. It was found that the adsorption of Eosin Y could prevent steel from weight loss and the adsorption accorded with the Langmuir adsorption isotherm. The free energy of adsorption showed that the corrosion inhibition takes place by spontaneous physicochemical adsorption of inhibitor molecules on the carbon steel surface. SEM and DFT studies confirm the adsorption of Eosin Y on carbon steel surface. Copyright © 2020 BCREC Group. All rights reserved

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Molecular structure and microbiological activity of alkali metal 3,4-dihydroxyphenylacetates

Cited by 11 publications

References 25 publications

Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies

Molecular Structure and Antioxidant Properties of Alkali Metal Salts of Rosmarinic Acid. Experimental and DFT Studies

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations

Experimental and Theoretical Studies of Eosin Y Dye as Corrosion Inhibitors for Carbon Steel in Perchloric Acid Solution

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