Kaempferol, a potential neuroprotective agent in neurodegenerative diseases: From chemistry to medicine

Jin, Sheng; Zhang, Lijuan; Wang, Lin

doi:10.1016/j.biopha.2023.115215

Cited by 35 publications

(17 citation statements)

References 153 publications

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“…The Log S values for all other phytochemicals were negative, indicating their hydrophobic nature. These outcomes are similar to those of the work of Jin et al on kaempferol’s medicinal activity [ 28 ]. The bioavailability score for all phytochemicals (P-1 to P-10) is 0.55, indicating their efficient absorption and distribution within the body, as reported by Arts et al [ 29 ].…”

Section: Resultssupporting

confidence: 89%

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

Salamat,

Kosar,

Mohyuddin

et al. 2024

Molecules

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The SARS-CoV-2 virus and its mutations have affected human health globally and created significant danger for the health of people all around the world. To cure this virus, the human Angiotensin Converting Enzyme-2 (ACE2) receptor, the SARS-CoV-2 main protease (Mpro), and spike proteins were found to be likely candidates for the synthesis of novel therapeutic drug. In the past, proteins were capable of engaging in interaction with a wide variety of ligands, including both manmade and plant-derived small molecules. Pyrus communis L., Ginko bibola, Carica papaya, Syrian rue, and Pimenta dioica were some of the plant species that were studied for their tendency to interact with SARS-CoV-2 main protease (Mpro) in this research project (6LU7). This scenario investigates the geometry, electronic, and thermodynamic properties computationally. Assessing the intermolecular forces of phytochemicals with the targets of the SARS-CoV-2 Mpro spike protein (SP) resulted in the recognition of a compound, kaempferol, as the most potent binding ligand, −7.7 kcal mol−1. Kaempferol interacted with ASP-187, CYS-145, SER-144, LEU 141, MET-165, and GLU-166 residues. Through additional molecular dynamic simulations, the stability of ligand–protein interactions was assessed for 100 ns. GLU-166 remained intact with 33% contact strength with phenolic OH group. We noted a change in torsional conformation, and the molecular dynamics simulation showed a potential variation in the range from 3.36 to 7.44 against a 45–50-degree angle rotation. SAR, pharmacokinetics, and drug-likeness characteristic investigations showed that kaempferol may be the suitable candidate to serve as a model for designing and developing new anti-COVID-19 medicines.

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Section: Resultssupporting

confidence: 89%

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

Salamat,

Kosar,

Mohyuddin

et al. 2024

Molecules

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“…Flavonols, especially kaempferol derivatives, are largely present in onion leaves (amounts around 83.2 mg/100 g), papaya shoots (amounts around 45.3 mg/100 g fw), pumpkins (amounts around 37.1 mg/100 g), carrots (amounts around 14.0 mg/100 g), and black tea (amounts around 11.8 mg/100 g) [116][117][118][119]. On the other hand, Mentha pulegium L. is rich in quercetin aglycone (8.48 mg/100 g) [120,121], while dill (79.0 mg/100 g fw), onions (45.0 mg/100 g fw), oregano (42.0 mg/100 g fw), spinach (27.2 mg/100 g fw), and cranberries (25.0 mg/100 g fw) are rich in quercetin derivatives [122].…”

Section: Major Sources Of Dietary Polyphenolsmentioning

confidence: 99%

Potential Role of Dietary Phenolic Compounds in the Prevention and Treatment of Rheumatoid Arthritis: Current Reports

Gonçalves,

Rodrigues,

Fonseca

et al. 2024

Pharmaceuticals

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Rheumatoid arthritis (RA) is a complex illness with both hereditary and environmental components. Globally, in 2019, 18 million people had RA. RA is characterized by persistent inflammation of the synovial membrane that lines the joints, cartilage loss, and bone erosion. Phenolic molecules are the most prevalent secondary metabolites in plants, with a diverse spectrum of biological actions that benefit functional meals and nutraceuticals. These compounds have received a lot of attention recently because they have antioxidant, anti-inflammatory, immunomodulatory, and anti-rheumatoid activity by modulating tumor necrosis factor, mitogen-activated protein kinase, nuclear factor kappa-light-chain-enhancer of activated B cells, and c-Jun N-terminal kinases, as well as other preventative properties. This article discusses dietary polyphenols, their pharmacological properties, and innovative delivery technologies for the treatment of RA, with a focus on their possible biological activities. Nonetheless, commercialization of polyphenols may be achievable only after confirming their safety profile and completing successful clinical trials.

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“…Kaempferol exhibited uniform distribution in tissues and plasma, with a Volume Distribution of 0.522. Reported works indicate that kaempferol is metabolized in the liver and small intestine, with metabolites being absorbed into the systemic circulation, distributed to various tissues, and ultimately excreted via feces or urine [52]. Furthermore, the database predicted a low likelihood of kaempferol crossing the blood-brain barrier (Blood-Brain Barrier Penetration = 0.009; detailed assessment criteria in Figure S5, point 4).…”

Section: Prediction Of Admet Propertiesmentioning

confidence: 99%

“…For excretion, kaempferol's Clearance was predicted to be 6.868 mL/min/kg, indicating a moderate level. Studies have shown that 1.9-2.5% of ingested kaempferol is lost in the urine [52]. Additionally, kaempferol's half-life was predicted to be greater than 3 h (T1/2 = 0.905; detailed assessment criteria in Figure S5, point 6).…”

Section: Prediction Of Admet Propertiesmentioning

confidence: 99%

Mulberry Leaf Compounds and Gut Microbiota in Alzheimer’s Disease and Diabetes: A Study Using Network Pharmacology, Molecular Dynamics Simulation, and Cellular Assays

Bai,

Zhao,

Liu

et al. 2024

IJMS

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Recently, studies have reported a correlation that individuals with diabetes show an increased risk of developing Alzheimer’s disease (AD). Mulberry leaves, serving as both a traditional medicinal herb and a food source, exhibit significant hypoglycemic and antioxidative properties. The flavonoid compounds in mulberry leaf offer therapeutic effects for relieving diabetic symptoms and providing neuroprotection. However, the mechanisms of this effect have not been fully elucidated. This investigation aimed to investigate the combined effects of specific mulberry leaf flavonoids (kaempferol, quercetin, rhamnocitrin, tetramethoxyluteolin, and norartocarpetin) on both type 2 diabetes mellitus (T2DM) and AD. Additionally, the role of the gut microbiota in these two diseases’ treatment was studied. Using network pharmacology, we investigated the potential mechanisms of flavonoids in mulberry leaves, combined with gut microbiota, in combating AD and T2DM. In addition, we identified protein tyrosine phosphatase 1B (PTP1B) as a key target for kaempferol in these two diseases. Molecular docking and molecular dynamics simulations showed that kaempferol has the potential to inhibit PTP1B for indirect treatment of AD, which was proven by measuring the IC50 of kaempferol (279.23 μM). The cell experiment also confirmed the dose-dependent effect of kaempferol on the phosphorylation of total cellular protein in HepG2 cells. This research supports the concept of food–medicine homology and broadens the range of medical treatments for diabetes and AD, highlighting the prospect of integrating traditional herbal remedies with modern medical research.

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Kaempferol, a potential neuroprotective agent in neurodegenerative diseases: From chemistry to medicine

Cited by 35 publications

References 153 publications

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein

Potential Role of Dietary Phenolic Compounds in the Prevention and Treatment of Rheumatoid Arthritis: Current Reports

Mulberry Leaf Compounds and Gut Microbiota in Alzheimer’s Disease and Diabetes: A Study Using Network Pharmacology, Molecular Dynamics Simulation, and Cellular Assays

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