Identification and Molecular Mechanism of COX‐2 Inhibitors From Anisodus tanguticus: Ligand Fishing, In Vitro Validation, Molecular Docking, Molecular Dynamics, and ADMET Analysis

Biomedical Chromatography, Journal Year: 2025, Volume and Issue: 39(6)

Published: April 29, 2025

ABSTRACT Anisodus tanguticus (Maxim.) Pascher has demonstrated remarkable inhibitory effects on cyclooxygenase‐2 (COX‐2); however, the effective substances and molecular mechanism remain ambiguous. In this study, surface plasmon resonance (SPR) ligand fishing technology coupled with UPLC‐Q‐TOF‐MS analysis were applied to identify two COX‐2 binders, atropine fabiatrin, from A. extracts. vitro assays verified their potent effects, IC 50 values of 16.63 10.66 mM, respectively. To elucidate underlying we conducted docking dynamics simulations. Interaction revealed that both fabiatrin exhibit strong binding affinity structural stability COX‐2. Subsequent ADMET (absorption, distribution, metabolism, excretion, toxicity) predictions indicated had favorable pharmacokinetic properties low toxicity, suggesting potential as anti‐inflammatory agents. Notably, is first study demonstrate effect Overall, integrated approach developed here provides an efficient reliable strategy for identifying bioactive components complex traditional Chinese medicine (TCM) systems, which may offer a new perspective scientific basis research development naturally targeted drugs.

Language: Английский

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Morinda citrifolia L.: A Comprehensive Review on Phytochemistry, Pharmacological Effects, and Antioxidant Potential

Antioxidants, Journal Year: 2025, Volume and Issue: 14(3), P. 295 - 295

Published: Feb. 28, 2025

Morinda citrifolia L. (M. citrifolia), commonly referred to as noni, a Polynesian medicinal plant with over 2000 years of traditional use, has garnered global interest for its rich repertoire antioxidant phytochemicals, including flavonoids (kaempferol, rutin), iridoids (aucubin, asperulosidic acid, deacetylasperulosidic asperuloside), polysaccharides (nonioside A), and coumarins (scopoletin). This comprehensive review synthesizes recent advances (2018-2023) on noni's bioactive constituents, pharmacological properties, molecular mechanisms, focus potential. Systematic analyses reveal that noni-derived compounds exhibit potent free radical scavenging capacity (e.g., 2,2-Diphenyl-1-picrylhydrazyl/2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonicacid) (DPPH/ABTS) inhibition), upregulate endogenous enzymes (Superoxide Dismutase (SOD), Catalase (CAT), Glutathione Peroxidase (GPx)), modulate key pathways such Nuclear factor erythroid 2-related 2/Kelch-like ECH-associated protein 1 (Nrf2/Keap1) Factor kappa-B (NF-κB). Notably, demonstrate dual anti-inflammatory effects via gut microbiota regulation. highlights the plant's potential innovation in medical pharmaceutical fields. However, it is also recognized further research needed clarify mechanisms action ensure safety widespread application. We emphasize need mechanistic studies bridge knowledge modern applications, particularly developing antioxidant-rich nutraceuticals sustainable livestock feed additives. underscores role multi-target agent provides roadmap future optimize health benefits.

Language: Английский

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The Anti-Inflammatory Effects and Molecular Mechanism of Citri Reticulatae Pericarpium Essential Oil: A Combined GC-MS and Network Pharmacology Study

Foods, Journal Year: 2025, Volume and Issue: 14(9), P. 1455 - 1455

Published: April 23, 2025

This study investigated the chemical composition and anti-inflammatory effects of essential oils extracted from Citrus aurantium flower, sinensis, Brazilian limon, bergamia, Citri Reticulatae Pericarpium using steam distillation gas chromatography-mass spectrometry (GC-MS). Their activities were assessed in LPS-stimulated RAW 264.7 cells. Among them, oil (CRPEO) exhibited most potent effects, with D-Limonene (76.51%), α-Pinene (2.68%), Linalool (2.11%) as its primary constituents. The CCK-8 assay showed that no cytotoxicity on HaCaT cells at a concentration 50 μg/mL. CRPEO significantly preserved cell viability reduced production pro-inflammatory mediators, including tumor necrosis factor (TNF)-α, interleukin (IL)-6, IL-1β, nitric oxide (NO). Gene expression analysis via RT-qPCR further confirmed downregulation TNF-α, IL-6, inducible synthase (iNOS) mRNA level. Network pharmacology molecular docking studies employed to identify α-Bulnesene key bioactive component revealed principal target is NLR Family Pyrin Domain-Containing 3 (NLRP3) inflammasome. These findings highlight strong potential suggest promising therapeutic application for inflammation-related conditions.

Language: Английский

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Higher accumulation of mitragynine in Mitragyna speciosa (kratom) leaves affected by insect attack

PLoS ONE, Journal Year: 2025, Volume and Issue: 20(4), P. e0320941 - e0320941

Published: April 29, 2025

Kratom leaves are widely consumed by locals to increase their stamina for working longer hours in the field. However, insect damage can lead significant loss of leaf harvest. Despite this, there remains considerable uncertainty regarding how herbivory attack affects chemical composition kratom’s metabolome. In this study, we investigated effect on secondary metabolites (SMs) kratom leaves, using untargeted metabolomics as well accumulation mitragynine and relation traits. The presence diverse herbivore species were observed indicated three orders insects including Coleoptera (beetles), Lepidoptera (butterflies moths) Hemiptera (true bug). A higher was a defense mechanism against herbivores, with study also finding correspondence between increased levels elevated acidity. difference key (cearoin, 8-hydroxy-8-(3-octyloxiran-2-yl) octanoic acid, 2,3,5,7-tetramethoxy-9,10-dihydrophenanthrene) that have interesting therapeutic usage, non-insect influence interaction herbivory. conclusion, these findings highlight potential manage modulate alkaloid kratom, offering sustainable approach preserves biodiversity while naturally boosting plant’s defense.

Language: Английский

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Catalytic Enantioselective (3+2) Annulations of Nucleophilic Thioacyl Rh(I)-Carbenes with Achmatowicz Rearrangement Products

ACS Catalysis, Journal Year: 2024, Volume and Issue: 14(11), P. 8949 - 8957

Published: May 28, 2024

The cycloaddition and annulation reactions of Achmatowicz rearrangement products (ARPs) are critically important to the construction molecular complexity total synthesis natural products. However, this field is still blemished by shortage enantioselective (3+2) ARPs. Herein, we report highly enantio-, diastereo-, regioselective annulations ARPs with nucleophilic α-thioacyl Rh(I)-carbenes under Rh(I)/(R)-BINAP catalysis, producing bicyclic dihydrothiophenes multiple functionalities, three continuous chiral centers, five prochiral centers in up 97% yields 99:1 er. Mechanistically, migratory insertion following anticoordination suggested determine enantio- regioselectivities accounts for character Rh(I)-carbenes. DFT calculations revealed that enantioinduction originates from steric discrimination (R)- (S)-ARPs ligand.

Language: Английский

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Iridoid terpenoids: a class of promising compounds to regulate blood glucose

Food & medicine homology., Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 1, 2024

Language: Английский

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New Findings Regarding the Effects of Selected Blue Food Colorants (Genipin, Patent Blue V, and Brilliant Blue FCF) on the Hemostatic Properties of Blood Components In Vitro

Nutrients, Journal Year: 2024, Volume and Issue: 16(13), P. 1985 - 1985

Published: June 21, 2024

Natural and synthetic colorants present in food can modulate hemostasis, which includes the coagulation process blood platelet activation. Some have cardioprotective activity as well. However, effect of genipin (a natural blue colorant) (including patent V brilliant FCF) on hemostasis is not clear. In this study, we aimed to investigate effects three colorants—genipin, V, FCF—on selected parameters vitro. The anti- or pro-coagulant potential was assessed human plasma by measuring following times: thrombin time (TT), prothrombin (PT), activated partial thromboplastin (APTT). Moreover, used Total Thrombus formation Analysis System (T-TAS, PL-chip) evaluate anti-platelet whole blood. We also measured their adhesion washed platelets fibrinogen collagen. Lastly, cytotoxicity against based extracellular lactate dehydrogenase (LDH). observed that (at all concentrations (1–200 µM)) did a significant times (PT, APTT, TT). at highest concentration (200 µM) 1 10 µM significantly prolonged occlusion using T-TAS, demonstrated activity. decreased Only FCF shortened APTT TT µM), demonstrating These modulated adhesion, stimulating inhibiting results demonstrate toxic. addition, because its ability reduce activation, holds promise novel valuable agent improves health cardiovascular system reduces risk diseases. mechanism remains unclear requires further studies. Its vivo interaction with various anti-coagulant anti-thrombotic drugs, including aspirin derivatives, should be examined

Language: Английский

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Chemical composition and studying the possible neuroprotective effect of iridoids-rich fraction from Pentas lanceolata leaves using rotenone model of Parkinson’s disease in mice

Inflammopharmacology, Journal Year: 2024, Volume and Issue: 32(6), P. 3953 - 3971

Published: July 4, 2024

Abstract Parkinsonism is an age-related neurodegenerative illness that affects motor coordination leading to loss of dopaminergic neurons. Many medications are used for the treatment Parkinson’s disease but only symptomatic and have a limited effect on progression this ailment. Therefore, bioactive compounds which derived from plants been examined their ability improve neuronal damage cell death happened in parkinsonian patients. In study iridoids-rich fraction isolated Pentas lanceolata (PIRF) leaves was investigated its phytoconstituents. Seven iridoids ( 1 – 7 ) one flavonol diglycoside 8 were isolated, chemical structures achieved by H 13 C nuclear magnetic resonance ESI–MS spectral data. Compound (6β,7β-epoxy-8- epi -splendoside) 5 (gaertneroside) first time genus as well compound (kaempferol-3- O -robinobioside). The current aims investigate possible anti-parkinsonian PIRF using rotenone model mice. Behavioural tests (wirehanging, stair wooden-walking tests) done examine mice after treatment. Biochemical histopathological examinations brain striatum different groups also evaluated. Results revealed rotenone-treated had poor functions described depletion dopamine Ach levels, significant increase proinflammatory cytokines, IL-1B, TNF-α Mcp-1 oxidative biomarkers with subsequent reduction antioxidant mediators. Disorganization striatum, degenerated neurocytes, slight vacuolation, shrunken neurons pyknotic nuclei apoptotic cells displayed examinations. Treatment ameliorates neurodegeneration-induced could be attributed constituents iridoids.

Language: Английский

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Progress in the Study of the Effect and Mechanism of Elderberry Extract on Fracture Healing

Advances in Clinical Medicine, Journal Year: 2024, Volume and Issue: 14(04), P. 2486 - 2491

Published: Jan. 1, 2024

Language: Английский

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Chemical composition and studying the possible neuroprotective effect of iridoids-rich fraction from Pentas lanceolata leaves using rotenone model of Parkinson’s disease in mice

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: May 7, 2024

Globally Parkinsonism is the most disabling disease that affects motor coordination in people over 65 years old due to dopaminergic neurodegeneration. Medications are used for treatment of Parkinson’s have serious side effects so bioactive compounds derived from plants been examined Parkinsonism. In this study iridoids-rich fraction isolated Pentas lanceolata (PIRF) leaves was investigated its phytoconstituents. Seven iridoids (1-7) and one flavonol diglycoside (8) were isolated, their chemical structures achieved by ¹H ¹³C nuclear magnetic resonance ESI-MS spectral data. Compound 1 (6β,7β-epoxy-8-epi-splendoside) 5 (gaertneroside) first time Pentas genus as well compound 8 (kaempferol-3-O-robinobioside). The current aims investigate possible anti-parkinsonian effect PIRF using a rotenone model mice. Behavioural tests (wire hanging, stair wooden-walking tests) done examine mice after treatment. Biochemical histopathological examinations brain striatum different groups also evaluated. Treatment with had counteracted on grip strength they restored back normal levels. Dopamine AChE levels elevated again homogenate treated groups. masked inflammatory MCP-1, IL-1β TNF- α decreased content. β-amyloid content level control group. oxidative stress produced tissues antioxidant PIRF. could be attributed constituents iridoids.

Language: Английский

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