Insights into antiradical mechanism and pro-oxidant enzyme inhibitor activity of walterolactone A/B 6-O-gallate-β-<scp>d</scp>-pyranoglucoside originating fromEuonymus laxiflorusChamp. usingin silicostudy

Quy, Phan Tu; Dzung, Nguyen Anh; Bay, Mai Van; Bổn, Nguyễn Văn; Doan, Manh Dung; Nam, Pham Cam; Thong, Nguyen Minh

doi:10.1039/d2ra05312h

Cited by 3 publications

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“…As shown in our previous papers, 58 , 59 acid–base equilibria should be considered in the context of the activity in an aqueous environment that can affect the studied compound’s antiradical characteristics. Three potential acidic sites, which correspond to phenolic moieties, are shown in H 3 Wed ( Figure 2 ).…”

Section: Resultsmentioning

confidence: 98%

“…As previously mentioned, it is crucial to include all states produced by acid–base equilibria in a water solvent to evaluate the HOO • radical scavenging ability of Wedelolactone. To better understand the connection between Wedelolactone’s structural characteristics and its antiradical activity, we focused on two, the formal hydro transfer (FHT) and single-electron transfer (SET), mechanisms that are important by our , and other research groups. , FHT (Formal Hydro Transfer) normalH 3 Wed + HOO · → normalH 2 Wed · + normalH 2 normalO 2 normalH 2 Wed − + HOO · → HWed · − + normalH 2 normalO 2 HWed 2 − + HOO · → Wed 2 · − + normalH 2 normalO 2 SET (Single-Electron Transfer) normalH 2 Wed − + HOO · → normalH 2 Wed · + …”

Section: Resultsmentioning

confidence: 99%

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Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study

et al. 2023

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In this study, Wedelolactone's multitarget activity against Alzheimer's disease was examined using density functional theory and molecular docking techniques. At physiological pH, the pK a and molar fractions have been estimated. The most likely relative rate constants of two radical scavenger mechanisms are formal hydrogen transfer in a lipid environment and single-electron transfer in a water solvent. Compared to Trolox (k overall = 8.96 × 10 4 M −1 s −1 ), Wedelolactone (k overall = 4.26 × 10 9 M −1 s −1 ) is more efficient in scavenging the HOO • radical in an aqueous environment. The chelation capacity of metals was investigated by examining the complexation of the Cu(II) ion at various coordination positions and calculating the complexation kinetic constants. Furthermore, molecular docking simulations showed that the known forms of Wedelolactone at physiological pH effectively inhibited the AChE and BChE enzymes by comparing their activity to that of tacrine (control). Wedelolactone is a promising drug candidate for Alzheimer's disease therapy in light of these findings.

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Section: Resultsmentioning

confidence: 98%

Section: Resultsmentioning

confidence: 99%

Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study

et al. 2023

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Multitarget Mechanisms of 5‐hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study

Thong,

Van Bay,

et al. 2023

ChemistrySelect

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This study used computational methods to investigate the multitarget mechanisms of 5‐hydroxy ferulic acid in preventing cancer. The antiradical activity of 5‐hydroxy ferulic acid was systematically studied by using the M06‐2X/6‐311++G(d,p) method in both pentyl ethanoate (lipid‐like) and water media. The results show that 5‐hydroxy ferulic acid is more effective at scavenging the HOO• radical (koverall=5.2×108 M−1s−1) than Trolox (koverall=1.3×105 M−1s−1) in aqueous solution. The complexation ability of 5‐hydroxy ferulic acid with Cu(II) ions was investigated at the M06/6‐311++G(d,p) level of theory under physiological pH conditions. The most thermodynamically stable complexes can slow down about 107 times the Haber‐Weiss cycle's first reaction (from 4.2×109 M−1s−1 to 3.8×102 M−1s−1) and mitigate the potential damage caused by ⋅OH radical production. Furthermore, by performing molecular docking simulations on protein‐ligand adducts and comparing their activity to that of 5‐fluorouracil (a commercial anticancer drug), the existing forms of 5‐hydroxy ferulic acid at physiological pH were extremely effective at inhibiting the thymidylate synthase enzyme. Based on these findings, 5‐hydroxy ferulic acid may be an effective cancer treatment.

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An In Silico Evaluation Of The Multifunctional Activity Of Crocetin Against Neurodegenerative Disease

Loc,

Thong,

et al. 2024

2024 9th International Conference on Applying New Technology in Green Buildings (ATiGB)

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Insights into antiradical mechanism and pro-oxidant enzyme inhibitor activity of walterolactone A/B 6-O-gallate-β-d-pyranoglucoside originating fromEuonymus laxiflorusChamp. usingin silicostudy

Abstract: In silico evaluation of a novel compound isolated from Euonymus laxiflorus Champ. for its ability as a hydroperoxyl radical scavenger and pro-oxidant enzyme inhibitor.

Cited by 3 publications

References 41 publications

Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study

Exploring the Multitarget Activity of Wedelolactone against Alzheimer’s Disease: Insights from In Silico Study

Multitarget Mechanisms of 5‐hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study

An In Silico Evaluation Of The Multifunctional Activity Of Crocetin Against Neurodegenerative Disease

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