In silico and docking studies on the binding activities of Keap1 of antioxidant compounds in non-oilseed legumes

Diniyah, Nurud; Alam, Badrul; Javed, Ahsan; Alshammari, Fanar Hamad; Choi, Hee‐Jeong; Lee, Sang‐Han

doi:10.1016/j.arabjc.2022.104414

Cited by 8 publications

(10 citation statements)

References 35 publications

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“…Even so, it is important not to forget that the catechol and pyrogallol groups also make phenolics vulnerable to autoxidation, particularly when they interact with transition metals; however, the glycosylation and methylation of hydroxyl groups can decline this harmful behavior [195][196][197][198]. Furthermore, pH also influences the antioxidant properties of phenolics; in fact, although lower pH levels increase iron-reducing activity, they diminish iron catalytic activity and chelate activities [199]. Regarding non-flavonoid compounds, hydroxycinnamics showed be er antioxidant capacities than hydroxybenzoic acids because of the CH=CH-COOH group, the 7,8-double bond, the carboxyl group with O-alkyl esters, and the presence of hydroxyl groups at the ortho and/or para positions [188][189][190][191].…”

Section: Antioxidant Capacitymentioning

confidence: 99%

Section: Antioxidant Capacitymentioning

confidence: 99%

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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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Section: Antioxidant Capacitymentioning

confidence: 99%

Section: Antioxidant Capacitymentioning

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

View full text Add to dashboard Cite

show abstract

“…Molecular docking is a powerful technique for research of receptor-ligand interaction inhibition of enzymes related to the antioxidant activity of compounds [39]. It was performed to analyze the possible binding mode of the Keap1 ligand and the ability of Epigallocatechin, Isoxanthohumol, Kurarinone, and Kushenol F to inhibit interaction.…”

Section: Molecular Docking Analysis For Esfmentioning

confidence: 99%

Liquid Chromatography/Tandem Mass Spectrometry Analysis of Sophora flavescens Aiton and Protective Effects against Alcohol-Induced Liver Injury and Oxidative Stress in Mice

Yang,

Kim,

Yang

et al. 2024

Antioxidants

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In this study, we investigated the hepatoprotective effects of an ethanol extract of Sophora flavescens Aiton (ESF) on an alcohol-induced liver disease mouse model. Alcoholic liver disease (ALD) was caused by the administration of ethanol to male C57/BL6 mice who were given a Lieber−DeCarli liquid diet, including ethanol. The alcoholic fatty liver disease mice were orally administered ESF (100 and 200 mg/kg bw/day) or silymarin (50 mg/kg bw/day), which served as a positive control every day for 16 days. The findings suggest that ESF enhances hepatoprotective benefits by significantly decreasing serum levels of aspartate transaminase (AST) and alanine transaminase (ALT), markers for liver injury. Furthermore, ESF alleviated the accumulation of triglyceride (TG) and total cholesterol (TC), increased serum levels of superoxide dismutase (SOD) and glutathione (GSH), and improved serum alcohol dehydrogenase (ADH) activity in the alcoholic fatty liver disease mice model. Cells and organisms rely on the Kelch-like ECH-associated protein 1- Nuclear factor erythroid 2-related factor 2 (Keap1-Nrf2) system as a critical defensive mechanism in response to oxidative stress. Therefore, Nrf2 plays an important role in ALD antioxidant responses, and its level is decreased by increased reactive oxidation stress (ROS) in the liver. ESF increased Nrf2, which was decreased in ethanol-damaged livers. Additionally, four polyphenol compounds were identified through a qualitative analysis of the ESF using LC-MS/MS. This study confirmed ESF’s antioxidative and hangover-elimination effects and suggested the possibility of using Sophora flavescens Aiton (SF) to treat ALD.

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“…Figure 8 provides a visualization of the frequency for the obtained conformations in each run. In preparation for the docking simulations, the receptor underwent necessary adjustments, including minimizing the energy of the protein structure using Swiss PDB Viewer [40], the addition of polar Hydrogens, and computation of Gasteiger charges using Auto-Dock vina software [41][42][43]. In this case, given the presence of Water molecules within the binding site of the protein, they were preserved to explore potential interactions with the docked ligands.…”

Section: Molecular Dockingmentioning

confidence: 99%

Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations

Abchir,

Khedraoui,

Nour

et al. 2024

Pharmaceuticals

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In response to the increasing prevalence of diabetes mellitus and the limitations associated with the current treatments, there is a growing need to develop novel medications for this disease. This study is focused on creating new compounds that exhibit a strong inhibition of alpha-glucosidase, which is a pivotal enzyme in diabetes control. A set of 33 triazole derivatives underwent an extensive QSAR analysis, aiming to identify the key factors influencing their inhibitory activity against α-glucosidase. Using the multiple linear regression (MLR) model, seven promising compounds were designed as potential drugs. Molecular docking and dynamics simulations were employed to shed light on the mode of interaction between the ligands and the target, and the stability of the obtained complexes. Furthermore, the pharmacokinetic properties of the designed compounds were assessed to predict their behavior in the human body. The binding free energy was also calculated using MMGBSA method and revealed favorable thermodynamic properties. The results highlighted three novel compounds with high biological activity, strong binding affinity to the target enzyme, and suitability for oral administration. These results offer interesting prospects for the development of effective and well-tolerated medications against diabetes mellitus.

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In silico and docking studies on the binding activities of Keap1 of antioxidant compounds in non-oilseed legumes

Cited by 8 publications

References 35 publications

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

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

Liquid Chromatography/Tandem Mass Spectrometry Analysis of Sophora flavescens Aiton and Protective Effects against Alcohol-Induced Liver Injury and Oxidative Stress in Mice

Integrative Approach for Designing Novel Triazole Derivatives as α-Glucosidase Inhibitors: QSAR, Molecular Docking, ADMET, and Molecular Dynamics Investigations

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