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, Год журнала: 2024, Номер 45(4), С. 740 - 749

Опубликована: Дек. 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.

Язык: Английский

Advances in Blood Biomarkers for Alzheimer’s Disease: Ultra-Sensitive Detection Technologies and Impact on Clinical Diagnosis DOI Open Access
Yi Zhang,

Kefan Bi,

Linfu Zhou

и другие.

Degenerative Neurological and Neuromuscular Disease, Год журнала: 2024, Номер Volume 14, С. 85 - 102

Опубликована: Июль 1, 2024

Abstract: Alzheimer's disease has escalated into a critical public health concern, marked by its neurodegenerative nature that progressively diminishes cognitive abilities. Recognized as continuously advancing and presently incurable condition, AD underscores the necessity for early-stage diagnosis interventions aimed at delaying decline in mental function. Despite proven efficacy of cerebrospinal fluid positron emission tomography diagnosing AD, their broader utility is constrained significant costs invasive these procedures. Consequently, innovation blood biomarkers such Amyloid-beta, phosphorylated-tau, total-tau et al, distinguished high sensitivity, minimal invasiveness, accessibility, cost-efficiency, emerges promising avenue diagnosis. The advent ultra-sensitive detection methodologies, including single-molecule enzyme-linked immunosorbent assay immunoprecipitation-mass spectrometry, revolutionized plasma biomarkers, supplanting previous low-sensitivity techniques. This rapid advancement technology facilitates more accurate quantification pathological brain proteins AD-associated bloodstream. manuscript meticulously reviews landscape current research on immunological markers anchored National Institute Aging—Alzheimer's Association AT(N) framework. It highlights selection forefront technologies now integral to assessing markers. Additionally, this review examines crucial pre-analytical processing steps samples significantly impact outcomes addresses practical challenges faced during clinical testing. These discussions are enhancing our comprehension refining diagnostic precision using blood-based biomarkers. aims shed light potential avenues improvement techniques employed detecting investigating thereby contributing field research. Keywords: disease, blood, technologies,

Язык: Английский

Процитировано

4

Electrochemical Biosensors for the Detection of Exosomal microRNA Biomarkers for Early Diagnosis of Neurodegenerative Diseases DOI Creative Commons

Jiacheng Yu,

Runzhi Zhou,

Shan Liu

и другие.

Analytical Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Март 9, 2025

Early and precise diagnosis of neurodegenerative disorders like Alzheimer's (AD) Parkinson's (PD) is crucial for slowing their progression enhancing patient outcomes. Exosomal microRNAs (miRNAs) are emerging as promising biomarkers due to ability reflect the diseases' pathology, yet low abundance poses significant detection hurdles. This review article delves into burgeoning field electrochemical biosensors, designed exosomal miRNA biomarkers. Electrochemical biosensors offer a compelling solution, combining sensitivity required detect low-abundance with specificity needed discern profiles distinctive neural pathological states. We explore operational principles these including transduction mechanisms that facilitate detection. The also summarizes advancements in nanotechnology, signal enhancement, bioreceptor anchoring, microfluidic integration improve sensor accuracy. evidence use disease analyzed, focusing on clinical impact, diagnostic precision, obstacles faced practical applications. Their potential point-of-care testing regulatory considerations market entry discussed. Looking toward future, highlights forthcoming innovations might revolutionize early processes. impressive sensitivity, specificity, compatibility, track become instrumental diseases, possibly transforming care prognosis.

Язык: Английский

Процитировано

0

Advancing Alzheimer’s disease therapy through engineered exosomal Macromolecules DOI
Smita Jain,

Ankita Murmu,

Aparna Chauhan

и другие.

Brain Research, Год журнала: 2025, Номер unknown, С. 149590 - 149590

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

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, Год журнала: 2024, Номер 45(4), С. 740 - 749

Опубликована: Дек. 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.

Язык: Английский

Процитировано

0