Antioxidant properties of methanolic extract of ‘Veronica multifida’ and DFT and HF analyses of its the major flavonoid component

Koç, Emre; Üngördü, Ayhan; Candan, Ferda

doi:10.1016/j.molstruc.2019.07.056

Cited by 20 publications

(14 citation statements)

References 33 publications

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“…The parameters of all calculated anti-oxidant properties are given in Table 1 and 2. The parameters given in this table are calculated both in gas phase and water phase [25].…”

Section: Resultsmentioning

confidence: 99%

“…In the second stage of SPLET, the ETE parameter is calculated. if a molecule has a lower ETE value, that molecule indicates an easier reaction [23][24][25]. As a result of the calculations made, spin densities were calculated to examine the charge density of the molecules.…”

Section: Resultsmentioning

confidence: 99%

“…Consequently, higher delocalization means easier radical formation. Being more radical as a result of all these situations affects the stability of the radical and causes the formation of more stable radicals [25]. Among the theoretical calculations made, the most reliable and accurate method used to compare the activities of molecules is molecular docking [48][49][50].…”

Section: Resultsmentioning

confidence: 99%

“…Theoretically, the process of comparing the antioxidant activities of molecules requires calculating more than one thermodynamic parameter. These thermodynamic parameters are bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), proton affinity (PA), ionization potential (IP) and electron transfer enthalpy (ETE) [23][24][25][26][27].…”

Section: Methods 21 Gaussian Studymentioning

confidence: 99%

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Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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There are many hormones and molecules in the human body. Many of these take place in different jobs and tasks. Some of these hormones are serotonin (A1), testosterone (A2), dopamine (A3), adrenaline (A4), methylcytosine (A5) and creatine (A6). The anti-oxidant properties of these molecules in both gas and water phases of the HF/6-31++G(d,p) basis set were calculated with the Gaussian package program. After this process, molecular docking calculations were made to compare the activities of molecules against proteins with anti-oxidant properties whose name are human peroxiredoxin-5 (HP5) and bovine xanthine oxidase (BXO), were compared.

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“…The parameters of all calculated anti-oxidant properties are given in Table 1 and 2. The parameters given in this table are calculated both in gas phase and water phase [25].…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methods 21 Gaussian Studymentioning

confidence: 99%

See 2 more Smart Citations

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Tüzün¹

2020

Turkish Computational and Theoretical Chemistry

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“…For these calculations, more than one thermodynamic parameter of the molecules must be calculated. These thermodynamic parameters are bond dissociation enthalpy (BDE), proton affinity (PA), ionization potential (IP), proton dissociation enthalpy (PDE), and electron transfer enthalpy (ETE) [40][41][42].…”

Section: Gaussian Studymentioning

confidence: 99%

Anti-human Glioma Cancer Potentials of Neobavaisoflavone as Natural Antioxidant Compound and Its Inhibition Profiles for Acetylcholinesterase and Butyrylcholinesterase Enzymes with Molecular Modeling and Spin Density Distributions Studies

Chen

Zhao

Cheng

et al. 2021

Preprint

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Introduction: In this study, the anti-human glioma cancer potentials of Neobavaisoflavone as natural antioxidant compound and its inhibition profiles for Acetylcholinesterase and Butyrylcholinesterase enzymes with molecular modeling and spin density distributions studies were investigated. Material and Methods: To investigate the antioxidant properties of Neobavaisoflavone, the DPPH test was performed in the presence of butylated hydroxytoluene as control. The cell viability of Neobavaisoflavone was low against common human glioma cancer cell lines, i.e. LN-229, U-87, and A-172 cell lines without any cytotoxicity effect on the normal cell line. Results: Neobavaisoflavone inhibited half of the DPPH in the concentration of 125 µg/mL. The best anti-human glioma cancer effects of Neobavaisoflavone against the above cell lines was in the case of LN-229 cell line. Also, important anti-human glioma cancer capacities of Neobavaisoflavone against popular human glioma cancer cell lines are linked in this study. IC50 values Neobavaisoflavone, 63.87 nM for AChE and 112.98 nM for BChE were calculated with % Activity-[Inhibitory] graphs. Values inhibitor dissociation constant of the enzyme, Ki, were found as 2.08±0.31 nM for AChE and 135.03±26.38 nM for BChE.Conclusion: According to the above results, Neobavaisoflavone may be administrated for the therapy of diverse kinds of human glioma cancers in humans. Also, molecular modeling calculations were made to compare the biochemical activities of the neobavaisoflavone molecule against enzymes. In these calculations, the enzymes used are acetylcholinesterase and butyrylcholinesterase, respectively. After molecular docking calculations, ADME/T analysis was performed to examine the properties of neobavaisoflavone molecule to be used as a drug in the future. Then, various parameters for the anti-oxidant activity of the neobavaisoflavone molecule were calculated.

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Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals

Erdoğan

Işın

2022

J of Physical Organic Chem

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Naturally occurring flavonoids, naringenin (N) and hesperetin (H), were theoretically investigated for their ability to scavenge nitric oxide, peroxy, and methoxy radicals in gas, water, and benzene solvent media. BMK/6‐311+G(d,p) level of theory was used to for determine antiradical activity of the selected compounds and the calculation of reaction enthalpies related to three possible mechanisms of free radical scavenging activity, namely, hydrogen atom transfer (HAT), single electron transfer–proton transfer (SET‐PT), and sequential proton loss electron transfer (SPLET). When the results were examined, it was seen that the SET‐PT mechanism was not an effective antioxidant effect mechanism in any solvent medium. In addition, in the absence of any radicals, HAT in the gas phase, SPLET in the water phase, and HAT and SPLET in the benzene phase are in competition. When the investigated antioxidants were examined in the presence of various radicals in terms of their antiradical scavenging properties, it was observed that the SET‐PT mechanism was not possible in all radicals and all solvent phases due to positive ionization potential (IP) values. In addition, it was determined that the SPLET mechanism pathway was the most likely mechanism pathway with all the radicals examined. In addition, molecular docking calculations of the studied molecules were made to compare the activities against to human peroxiredoxin‐5 (HP5), a protein with antioxidant properties.

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Antioxidant properties of methanolic extract of ‘Veronica multifida’ and DFT and HF analyses of its the major flavonoid component

Cited by 20 publications

References 33 publications

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Examination of anti-oxidant properties and molecular docking parameters of some compounds in human body

Anti-human Glioma Cancer Potentials of Neobavaisoflavone as Natural Antioxidant Compound and Its Inhibition Profiles for Acetylcholinesterase and Butyrylcholinesterase Enzymes with Molecular Modeling and Spin Density Distributions Studies

Molecular docking and A DFT study on the antiradical activity of naringenin and hesperetin with nitric oxide, peroxy, and methoxy radicals

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