Targeting the cholinergic anti-inflammatory pathway: an innovative strategy for treating diseases

Molecular Biology Reports, Journal Year: 2025, Volume and Issue: 52(1)

Published: Feb. 4, 2025

Language: Английский

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Development of modern Chinese medicine guided by molecular compatibility theory

Journal of Advanced Research, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 1, 2024

Traditional Chinese Medicine (TCM) has gained global attention, particularly after Professor Youyou Tu was awarded the Nobel Prize for her discovery of artemisinin as a treatment malaria. However, theory behind TCM is often perceived "black-box" with complex components and an unclear structure mechanism action. This had hindered development within framework modern medicine. The molecular compatibility proposed by Tian Xie's team integrates Western medicine in clinical practice, provide feasible direction modernization. It necessary to summarize popularize this theory. review aims systematically introduce some new insight TCM. According theory, desired effects can be achieved organically combining multiple active molecules from These compounds have specific ingredients, precise mechanisms, controllable quality that meet standards guided antitumor drug elemene emulsions, also revealed extensive between TCM-derived other TCM, medicine, or biomaterials. opens up potential TCM-based options. In conclusion, holds promise strategy modernizing

Language: Английский

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A review on pharmacological studies of natural flavanone: pinobanksin

3 Biotech, Journal Year: 2024, Volume and Issue: 14(4)

Published: March 13, 2024

Language: Английский

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The role of artificial intelligence in drug screening, drug design, and clinical trials

Frontiers in Pharmacology, Journal Year: 2024, Volume and Issue: 15

Published: Nov. 29, 2024

The role of computational tools in drug discovery and development is becoming increasingly important due to the rapid computing power advancements chemistry biology, improving research efficiency reducing costs potential risks preclinical clinical trials. Machine learning, especially deep a subfield artificial intelligence (AI), has demonstrated significant advantages development, including high-throughput virtual screening,

Language: Английский

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Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study

BMC Infectious Diseases, Journal Year: 2025, Volume and Issue: 25(1)

Published: Jan. 6, 2025

Candida lusitaniae is one of the fungal species which causes serious health illnesses including peritonitis, vaginitis and fungemia, among others. Several antifungal drugs have been designed to tackle its infections but their efficacy still questionable due associated side effects. Hence, there a need design those possess comparatively higher degree therapeutic potential. Phytochemicals were selected in this regard because these compounds satisfactorily follow criteria as, index larger than synthetic drugs. Considering fact, different phyto-compounds opted research work estimate efficiency against secreted aspartyl proteinase (SAP) C. since, it assists pathogen developing infections. Initially, structure SAP was modelled for subsequent docking analysis. The results molecular suggested that three compounds, opelconazole, daidzin 4'0-glucuronide naringin exhibited better scores. Afterwards, ADME analysis all four performed comprehend drug-likeness attributes. revealed only followed required parameters. Lastly, MD simulations conducted top context scores along approved anti-fungal complex with incorporated comparative overall results. This outcome indicated particular compound not showed binding affinity during fulfilled moieties other also, displayed simulation results, leading conclusion could be potential drug candidate lusitaniae. However, real-time validated clinical settings.

Language: Английский

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Comparative Metabolomics Analysis of Terpenoid and Flavonoid in Roots of Red Beet and Sugar Beet (Beta vulgaris L.)

Sugar Tech, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 24, 2025

Language: Английский

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A holistic strategy for the in-depth discrimination and authentication of 16 citrus herbs and associated commercial products based on machine learning techniques and non-targeted metabolomics

Journal of Chromatography A, Journal Year: 2025, Volume and Issue: 1745, P. 465747 - 465747

Published: Feb. 1, 2025

Language: Английский

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Privileged natural product compound classes for anti-inflammatory drug development

Natural Product Reports, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

This review highlights six privileged classes of natural products – coumarins, polyphenols, labdane diterpenoids, sesquiterpene lactones, isoquinoline and indole alkaloids—for potential anti-inflammatory drug development.

Language: Английский

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Multitarget Natural Compounds for Ischemic Stroke Treatment: Integration of Deep Learning Prediction and Experimental Validation

Journal of Chemical Information and Modeling, Journal Year: 2025, Volume and Issue: unknown

Published: March 14, 2025

Ischemic stroke's complex pathophysiology demands therapeutic approaches targeting multiple pathways simultaneously, yet current treatments remain limited. We developed an innovative drug discovery pipeline combining a deep learning approach with experimental validation to identify natural compounds comprehensive neuroprotective properties. Our computational framework integrated SELFormer, transformer-based model, and algorithms predict NC bioactivity against seven crucial stroke-related targets (ACE, GLA, MMP9, NPFFR2, PDE4D, eNOS). The encompassed IC50 predictions, clustering analysis, quantitative structure-activity relationship (QSAR) modeling, uniform manifold approximation projection (UMAP)-based profiling followed by molecular docking studies validation. Analysis revealed six distinct clusters unique signatures. UMAP identified 11 medium-activity (6 < pIC50 ≤ 7) 57 high-activity (pIC50 > compounds, confirming strong correlations between binding energies predicted values. In vitro using NGF-differentiated PC12 cells under oxygen-glucose deprivation demonstrated significant effects of four compounds: feruloyl glucose, l-hydroxy-l-tryptophan, mulberrin, ellagic acid. These enhanced cell viability, reduced acetylcholinesterase activity lipid peroxidation, suppressed TNF-α expression, upregulated BDNF mRNA levels. Notably, mulberrin acid showed superior efficacy in modulating oxidative stress, inflammation, neurotrophic signaling. This study establishes robust learning-driven for identifying multitarget therapeutics ischemic stroke. validated particularly acid, are promising stroke treatment development. findings demonstrate the effectiveness integrating prediction accelerating neurological disorders.

Language: Английский

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Quantitation of global histone post-translational modifications reveal anti-inflammatory epigenetic mechanisms of liquiritigenin based on the optimized super-SILAC strategy

Frontiers in Cell and Developmental Biology, Journal Year: 2025, Volume and Issue: 13

Published: March 27, 2025

Liquiritigenin (LIQ) is a dihydroflavonone monomer compound with planar ring structure that exhibits potent anti-inflammatory activity. The post-translational modifications (PTMs) of histones are closely associated inflammatory diseases. To explore the relationships between effects and epigenetic regulatory mechanisms LIQ, we optimized super stable isotope labeling by amino acids in cell culture (super-SILAC) method combined stimulation strategy. Moreover, evaluated identification coverage demonstrated high reliability as well reproducibility at both peptide cellular lysate levels, which promising for elucidating disease pathology drug mechanisms. We further applied to system-wide characterization histone PTMs M1 macrophages treated LIQ. quantitative results showed H4K5ac, H4K16ac, H3K9ac, H3K27ac, H2BK12ac significantly upregulated. Transcriptome analysis revealed LIQ could exert modulating regulating gene expressions through peroxisome proliferator-activated receptor (PPAR) signaling pathway. Collectively, provide sensitive universal strategy research on natural products facilitate understanding therapies.

Language: Английский

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