High-throughput discovery of highly selective reversible hMAO-B inhibitors based on at-line nanofractionation

Acta Pharmaceutica Sinica B, Journal Year: 2024, Volume and Issue: 14(4), P. 1772 - 1786

Published: Feb. 6, 2024

Human monoamine oxidase B (hMAO-B) has emerged as a pivotal therapeutic target for Parkinson's disease. Due to adverse effects and shortage of commercial drugs, there is need novel, highly selective, reversible hMAO-B inhibitors with good blood-brain barrier permeability. In this study, high-throughput at-line nanofractionation screening platform was established extracts from Chuanxiong Rhizoma, which resulted in the discovery 75 active compounds, including phenolic acids, volatile oils, phthalides, two were selective novel natural phthalide that potent, had blood‒brain Molecular docking molecular dynamics simulations elucidated inhibition mechanism. Sedanolide (IC50 = 103 nmol/L; SI 645) neocnidilide 131 207) demonstrated their excellent potential inhibitors. They offset limitations deactivating enzymes associated irreversible such rasagiline. SH-SY5Y cell assays, sedanolide (EC50 0.962 μmol/L) 1.161 exhibited significant neuroprotective effects, comparable positive drugs rasagiline 0.896 safinamide 1.079 μmol/L). These findings underscore inhibitor warrants further development promising drug candidate.

Language: Английский

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Modern research thoughts and methods on bio-active components of TCM formulae

Chinese Journal of Natural Medicines, Journal Year: 2022, Volume and Issue: 20(7), P. 481 - 493

Published: July 1, 2022

Language: Английский

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How to identify “Material basis–Quality markers” more accurately in Chinese herbal medicines from modern chromatography-mass spectrometry data-sets: Opportunities and challenges of chemometric tools

Chinese Herbal Medicines, Journal Year: 2020, Volume and Issue: 13(1), P. 2 - 16

Published: Aug. 6, 2020

Modern chromatography - mass spectrometer (MS) technology is an essential weapon in the exploration of traditional Chinese medicines (TCMs) which based on "effectiveness-material basis-quality markers (Q-markers)". Nevertheless, hardware bottleneck and irregular operation will limit accuracy comprehensiveness test results. Chemometrics was thereby used to solve existing problems: 1) The method 'design-modeling-optimization' can be adopted multi-factor multi-level problems sample preparation/ parameter setting; 2) approaches signal processing calibrate deviation from retention time (rt) dimension mass-to-charge ratio (m/z) different types instruments; 3) methods multivariate calibration resolution utilized analyze co-eluting peaks complex samples. When researchers need capture information raw data sets extracting higher level features, significant components affects drug properties/efficacy find by pattern recognition variable selection; Fingerprint-efficacy modeling explored clarify material basis, or screen out Q-markers biological significance; Chemometric tools apply integrate chemical (metabolic) fingerprints with network pharmacology, bioinformatics, omics others a perspective. Under these programs, qualitative/quantitative works achieve fingerprint metabolic trajectories, leads accurate reflection "material basis Q-markers" TCMs. Likewise, in-depth hidden disclosed, so that found. More importantly, multidimensional integrated acquire more information.

Language: Английский

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Senkyunolide I: A Review of Its Phytochemistry, Pharmacology, Pharmacokinetics, and Drug-Likeness

Molecules, Journal Year: 2023, Volume and Issue: 28(8), P. 3636 - 3636

Published: April 21, 2023

Senkyunolide I (SI) is a natural phthalide that has drawn increasing interest for its potential as cardio-cerebral vascular drug candidate. In this paper, the botanical sources, phytochemical characteristics, chemical and biological transformations, pharmacological pharmacokinetic properties, drug-likeness of SI are reviewed through comprehensive literature survey, in order to provide support further research applications. general, mainly distributed Umbelliferae plants, it relatively stable heat, acid, oxygen, with good blood–brain barrier (BBB) permeability. Substantial studies have established reliable methods isolation, purification, content determination SI. Its effects include analgesic, anti-inflammatory, antioxidant, anti-thrombotic, anti-tumor effects, alleviating ischemia–reperfusion injury, etc. Pharmacokinetic parameters indicate metabolic pathway phase Ⅱ metabolism, rapidly absorbed vivo widely kidneys, liver, lungs.

Language: Английский

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Network pharmacology combined with affinity ultrafiltration to elucidate the potential compounds of Shaoyao Gancao Fuzi Decoction for the treatment of rheumatoid arthritis

Journal of Ethnopharmacology, Journal Year: 2024, Volume and Issue: 330, P. 118268 - 118268

Published: April 26, 2024

Language: Английский

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The correlation between pharmacological activity and contents of eight constituents of Glycyrrhiza uralensis Fisch

Heliyon, Journal Year: 2023, Volume and Issue: 9(3), P. e14570 - e14570

Published: March 1, 2023

Licorice (Glycyrrhiza uralensis Fisch. (GUF), Leguminosae) has been extensively applied in traditional Chinese medicine (TCM) to treat diseases, exactly, almost half of herbal prescription. However, the relationship between chemical contents and efficacy not established, which could evaluate GUF quality. To create a simple effective quality-evaluation method, 33 batches from different habitats China were collected. The correlation eight constituents (liquiritin, isoliquiritin, liquiritigenin, isoliquiritigenin, glycyrrhizic acid, licochalcone A, glabridin glycyrrhetinic acid) pharmacological activities (anti-inflammatory, antioxidant immunoregulatory) was analyzed per partial least squares regression method. Results showed that correlated significantly with activity. equation modes activity constructed verified be reliable. In extract, main liquiritin, isoliquiritin acid exhibited positive influence on anti-inflammatory effect potent, while metabolites liquiritigenin isoliquiritigenin immunoregulatory all tested activities. Thus, our chemical-efficacy method is reliable feasible predict based its constituents. It powerful quality control provides useful way for evaluation other medicinal herbs.

Language: Английский

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Reshaping the Gut Microbiota: Tangliping Decoction and Its Core Blood-Absorbed Component Quercetin Improve Diabetic Cognitive Impairment

Phytomedicine, Journal Year: 2025, Volume and Issue: 140, P. 156560 - 156560

Published: March 5, 2025

Language: Английский

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Study on the essential components in Cyperi Rhizoma from different regions of China based on 3D van Krevelen diagram

Journal of Chromatography A, Journal Year: 2025, Volume and Issue: unknown, P. 465942 - 465942

Published: April 1, 2025

Language: Английский

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Virtual screening and network pharmacology-based synergistic mechanism identification of multiple components contained in Guanxin V against coronary artery disease

BMC Complementary Medicine and Therapies, Journal Year: 2020, Volume and Issue: 20(1)

Published: Nov. 13, 2020

Abstract Background Guanxin V (GXV), a traditional Chinese medicine (TCM), has been widely used to treat coronary artery disease (CAD) in clinical practice China. However, research on the active components and underlying mechanisms of GXV CAD is still scarce. Methods A virtual screening network pharmacological approach was utilized for predicting CAD. The compounds based various TCM-related databases were selected then potential targets these identified. Then, after built through nine databases, PPI constructed matching targets, hub screened by MCODE. Moreover, Metascape applied GO KEGG functional enrichment. Finally, HPLC fingerprints established. Results total 119 121 shared between obtained. results enrichment indicated that several biological processes pathways mostly participated therapeutic mechanisms. Furthermore, 7 MCODEs collected as implying complex effects GXV-mediated protection against Six specific chemicals Conclusion could be employed molecular mechanisms, involving interactions multiple predicted pharmacology. Our study provides new TCM treatment deepens understanding

Language: Английский

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Assessing environmental suitability of Ligusticum chuanxiong based on ecological analyses with chemical and molecular verification

Heliyon, Journal Year: 2023, Volume and Issue: 9(3), P. e14629 - e14629

Published: March 1, 2023

Ligusticum chuanxiong Hort. as an important Chinese medicinal herb clinically used anti-inflammatory, antioxidant, and hepatoprotective agents, is widely planted in China. However, related studies on L. chuanxiong's distribution significant environmental factors that affect its growth are insufficient. Based climatic, topographic soil factors, this study predicted current future distributions of analyzed the transformation under different scenarios. Moreover, most for modeling were explored using maximum entropy models, chemical analysis molecular analysis. Results suggested was wider than previously reported. Among these variables, climate especially minimum temperature coldest month (Bio6, 46.7%) solar radiation (SRAD, 43.4%) contributed more others to with optimum values 0-1.5 °C 5000-11,000 kJ/m2 per day. Total highly suitable areas respectively increased by 26,788-943,820 km2 34,757-340,417 (2061-2080, 2081-2100). The centers zones migrate north future, migration distance 135.74-479.77 km from center. content determination should be cultivated high-suitable places improve quality evaluating contents ferulic acids Z-ligustilide. Correlation both gene expression levels decreased decreasing habitat suitability, suggesting a strong link between environments, constituents, expression. These findings comprehension effects environments patterns chuanxiong, well relation suitability quality. provide useful foundation planting, cultivation conservation chuanxiong.

Language: Английский

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