A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking DOI Open Access
Mustafa Elik

Cumhuriyet Science Journal, Journal Year: 2024, Volume and Issue: 45(4), P. 740 - 749

Published: Dec. 30, 2024

This study explores the antioxidant properties of myricetin, quercetin, and kaempferol using density functional theory (DFT) molecular docking analyses. The findings this not only highlight significant potential flavonoids provide a foundation for clinical applications future research aimed at optimizing their pharmacokinetic therapeutic use. optimized geometries these were determined through DFT calculations B3LYP/6-31G(d,p) level. Key electronic properties, such as total energy (Eₜ), zero-point (ZPE), enthalpy (H), entropy (S), dipole moment (μ), HOMO-LUMO gaps (ΔE_H-L), computed to evaluate stability reactivity. Molecular with proteins 1HD2, 1RAU, 3FZS, 3GRS revealed strong binding affinities, particularly which achieved scores -5.330 1HD2 -8.652 3GRS, indicating high activity. ADME analyses demonstrated that exhibited most favorable profile, human oral absorption rate 63.637% compliance Lipinski’s Rule Five. Conversely, myricetin showed reduced bioavailability despite its affinity. work emphasizes flavonoid pharmacokinetics maximize while reinforcing relevance in therapy.

Language: Английский

Michael Acceptors as Anti-Cancer Compounds: Coincidence or Causality? DOI Open Access
Celia María Curieses Andrés, José Manuel Pérez de la Lastra, Elena Bustamante Munguira

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(11), P. 6099 - 6099

Published: June 1, 2024

Michael acceptors represent a class of compounds with potential anti-cancer properties. They act by binding to nucleophilic sites in biological molecules, thereby disrupting cancer cell function and inducing death. This mode action, as well their ability be modified targeted, makes them promising avenue for advancing therapy. We are investigating the molecular mechanisms underlying interactions cells, particular interfere cellular processes induce apoptosis. The properties not accidental but due chemical structure reactivity. electrophilic nature these allows selectively target residues on disease-associated proteins, resulting significant therapeutic benefits minimal toxicity various diseases. opens up new perspectives development more effective precise drugs. Nevertheless, further studies essential fully understand impact our discoveries translate into clinical practice.

Language: Английский

Citations

13
Diurnal Variation of Electrophilic Organic Compounds in Urban PM2.5 through Nontargeted Analyses: A Focus on Atmospheric Transformation DOI
Zhen Cheng, Xinghua Qiu, Xing Jiang

et al.

Environmental Science & Technology, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Electrophilic compounds belong to a group of critical components fine particulate matter (PM2.5) with significant health risk, but little is known regarding their occurrence and sources in the atmosphere. In this study, we developed nontargeted approach analyze electrophilic urban Beijing identified 147 ones diurnal variation, among which oxygenated aromatic (OACs) are predominant species. The discrepancy hierarchical clustering analysis atmospheric transformation markers, e.g., 9-nitroanthracene (9NANT) citraconic anhydride (CA), PAHs, fluoranthene (FLT), suggested potential secondary formation pathway isomeric ratio acephenanthrylene (ACP) FLT, product-to-precursor 11H-benzo[a]fluorene-11-one (BaFO) further demonstrated prevailing existence oxidation. relationship between night-to-day variation molecular characteristics, particularly negative correlation oxygen-related features such as carbon oxidation state, confirmed that multigenerational processes during daytime predominantly drive diurnal/nocturnal differences. This study achieved systematic identification atmosphere, revealing pivotal role on fate organic chemicals resulted variation.

Language: Английский

Citations

0
Elevated Methylglyoxal: An Elusive Risk Factor Responsible for Early-Onset Cardiovascular Diseases in People Living with HIV-1 Infection DOI Creative Commons
Ramasamy Mahendran,

Zachary L. Venn,

Fadhel A. Alomar

et al.

Viruses, Journal Year: 2025, Volume and Issue: 17(4), P. 547 - 547

Published: April 8, 2025

People living with HIV (PLWH) develop cardiovascular diseases (CVDs) about a decade earlier and at rates 2–3 times higher than the general population. At present, pharmacological strategies to delay onset of CVDs in PLWH are unavailable, part because an incomplete understanding its molecular causes. We others recently uncovered elevated levels toxic glycolysis inflammation-induced byproduct methylglyoxal (MG) plasma from HIV-infected humanized mice (Hu-mice). also found reduction expression primary MG-degrading enzyme glyoxalase I (Glo-I) autopsied cardiac tissues HIV-1-infected individuals Hu-mice. Increasing Glo-I Hu-mice not only attenuated heart failure but reduced endothelial cell damage, increased density perfused microvessels, prevented microvascular leakage micro-ischemia, blunted protein vascular protein-1 (VAP-1), key mediators CVDs. In this narrative review, we posit that MG is contributing cause for early PLWH. Pharmacological prevent accumulation development early-onset discussed.

Language: Английский

Citations

0
The Role of Antioxidant Transcription Factor Nrf2 and Its Activating Compounds in Systemic Lupus Erythematosus DOI Creative Commons
Lu Liu, Karina de Leeuw, Harry van Goor

et al.

Antioxidants, Journal Year: 2024, Volume and Issue: 13(10), P. 1224 - 1224

Published: Oct. 11, 2024

Systemic lupus erythematosus (SLE) is a complex autoimmune disease in which kidney involvement, so-called nephritis (LN), common and one of the most severe manifestations. Oxidative stress (OS) may play role pathogenesis LN through exacerbation inflammation immune cell dysfunction/dysregulation. Nuclear factor erythroid 2-related 2 (Nrf2), also known as nuclear erythroid-derived 2-like 2, transcription that humans encoded by NFE2L2 gene regarded central regulator antioxidative response. Nrf2-activating compounds have been shown to alleviate oxidative cells tissues lupus-prone mice. Although precise mechanisms Nrf2 activation on system SLE remain be elucidated, are considered novel therapeutical options suppress OS thereby might activity SLE, especially LN. This review therefore summarizes signaling pathway with describes modulating this potential additional clinical interventions.

Language: Английский

Citations

2
Postharvest integration of prickly pear betalain-enriched gummies with different sugar substitutes for decoding diabetes type-II and skin resilience - in vitro and in silico study DOI

Deepak Mehta,

Kritika Kuksal,

Abhilasha Sharma

et al.

Food Chemistry, Journal Year: 2024, Volume and Issue: 464, P. 141612 - 141612

Published: Oct. 10, 2024

Language: Английский

Citations

1
Why Hydrogen Peroxide-Producing Proteins are not suitable Targets for Drug Development DOI Open Access
Vehary Sakanyan, Rodolphe Alves de Sousa

Published: March 27, 2024

Reactive oxygen species (ROS) play an important role in biological processes and offer hope for the development of effective treatments ROS-dependent diseases, including cancer. The interaction hydrogen peroxide with proteins stimulates creation chemical molecules that can weaken or stop pathological process However, reliable drugs have not yet been described. To understand reason failure, we studied behavior ROS-containing compounds cancer cells. epidermal growth factor receptor (EGFR) is activated by a ligand protein, as well binding structure to catalytic cysteine intracellular domain. Both mechanisms trigger signaling pathways EGFR be inactivated protein tyrosinase phosphatase PTP-1B, which itself peroxide. A simple in-gel fluorescence technique was used demonstrate rapid large number proteins, both activating inactivating target proteins. Natural defense systems take longer action apparently cannot prevent from protect cells exposure unwanted Therefore, superoxide dismutase, produces peroxide, suitable disease therapy.

Language: Английский

Citations

1
Multi-defense Pathways against Electrophiles through Adduct Formation by Low Molecular Weight Substances with Sulfur Atoms DOI Creative Commons
Yoshito Kumagai,

Yumi Abiko,

Masahiro Akiyama

et al.

Toxicological Sciences, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 7, 2024

There is a variety of electrophiles in the environment. In addition, there are precursor chemicals that undergo metabolic activation by enzymes and conversion to body. Although covalently bind protein nucleophiles, they also form adducts associated with adaptive or toxic responses. Low molecular weight compounds containing sulfur capable blocking such adduct formation capturing electrophiles. this review, we present out findings on capture inactivation 1) intracellular glutathione, 2) reactive species 3) extracellular cysteine (formed during production adducts). These actions not only substantially suppress electrophilic activity but regulate formation.

Language: Английский

Citations

0
A Quantum Chemical Study on the Antioxidant Properties of Myricetin, Quercetin, and Kaempferol Using Density Functional Theory (DFT) and Molecular Docking DOI Open Access
Mustafa Elik

Cumhuriyet Science Journal, Journal Year: 2024, Volume and Issue: 45(4), P. 740 - 749

Published: Dec. 30, 2024

This study explores the antioxidant properties of myricetin, quercetin, and kaempferol using density functional theory (DFT) molecular docking analyses. The findings this not only highlight significant potential flavonoids provide a foundation for clinical applications future research aimed at optimizing their pharmacokinetic therapeutic use. optimized geometries these were determined through DFT calculations B3LYP/6-31G(d,p) level. Key electronic properties, such as total energy (Eₜ), zero-point (ZPE), enthalpy (H), entropy (S), dipole moment (μ), HOMO-LUMO gaps (ΔE_H-L), computed to evaluate stability reactivity. Molecular with proteins 1HD2, 1RAU, 3FZS, 3GRS revealed strong binding affinities, particularly which achieved scores -5.330 1HD2 -8.652 3GRS, indicating high activity. ADME analyses demonstrated that exhibited most favorable profile, human oral absorption rate 63.637% compliance Lipinski’s Rule Five. Conversely, myricetin showed reduced bioavailability despite its affinity. work emphasizes flavonoid pharmacokinetics maximize while reinforcing relevance in therapy.

Language: Английский

Citations

0