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Phytochemical and Biological Evaluation of Leaves, Stems, and Roots of Schinus weinmanniifolia Mart. Ex Engl. 山茱萸叶、茎、根的植物化学和生物学评价。前任英格兰。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202502974
João Andrade, Adriana Araújo de Almeida-Apolonio, Fabiana Gomes da Silva Dantas, José Irlan da Silva Santos, Andréia Sangalli, Melyssa Negri, Deisiany Gomes Ferreira, Claudia Andrea Lima Cardoso, Thiago Luis Aguayo de Castro, Aline Dos Santos Garcia Gomes, Rhagner Bonono, Liliana Fernandes, Maria Elisa Rodrigues, Mariana Contente Rangel Henriques, Kelly Mari Pires de Oliveira

The genus Schinus L. includes plants used in folk medicine with important pharmacological effects. However, little is known about Schinus weinmanniifolia Mart. ex Engl. This study evaluated the antioxidant, photoprotective, antimicrobial, and cytotoxic activities of its ethanolic extracts and identified bioactive compounds. Phytochemical analysis confirmed saponins, alkaloids, phenolic compounds, flavonoids, and tannins in leaves, stems, and roots extracts. Syringic acid, epicatechin, and rutin were identified using ultra-performance liquid chromatography with a diode array detector. The leaves extract showed the lowest IC50 in the DPPH method, and all extracts effectively scavenged ABTS radicals, outperforming BHT. All extracts demonstrated sun protection and antimicrobial action against Gram-positive bacteria and yeasts but lacked antiprotozoal activity. They showed no hemolytic potential or cytotoxicity in Vero cells at active concentrations. These findings highlight S. weinmanniifolia as a promising focus for future investigations aimed at further exploring its bioactive properties.

沙棘属包括民间医学中使用的具有重要药理作用的植物。然而,人们对中国梧桐知之甚少。前任英格兰。本研究评估了其乙醇提取物的抗氧化、光保护、抗菌和细胞毒活性,并鉴定了生物活性化合物。植物化学分析证实,叶、茎和根提取物中含有皂苷、生物碱、酚类化合物、类黄酮和单宁。采用二极管阵列检测器超高效液相色谱法对丁香酸、表儿茶素和芦丁进行了鉴定。在DPPH方法中,叶片提取物的IC50最低,且所有提取物都能有效清除ABTS自由基,优于BHT。所有提取物均显示出对革兰氏阳性菌和酵母的防晒和抗菌作用,但缺乏抗原虫活性。在有效浓度下,它们在Vero细胞中没有溶血潜能或细胞毒性。这些发现突出表明,在未来的研究中,进一步探索其生物活性特性是一个有希望的重点。
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引用次数: 0
Polysaccharides From Bombax ceiba Flower by Deep Eutectic Solvent Based Three-Phase Partitioning and Their Protective Effects Against DSS-Induced Colitis in Mice. 深共熔溶剂基三相分割棉铃花多糖及其对dss诱导小鼠结肠炎的保护作用。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503434
Qian Zhang, Qiaoting Lin, Chenyang Gu, Xiao Li, Jiaheng Chen, Binming Ye, Xian Zhou, Shaojie Zhang, Guohua Liu

A deep eutectic solvent (DES)-based three-phase partitioning (TPP) was developed for efficient and green extraction of Bombax ceiba flower polysaccharide (BCFP). DES-1 (lauric acid and decanoic acid) was chosen as the optimal solvent. The extraction yield of BCFP reached 13.53% under optimal conditions: 5% (w/v) mass fraction of (NH4)2SO4, 25:1 (v/w) of DES-1 to crude powder, Lauric acid to decanoic acid ratio of 1:1, 10 min and 40°C. The main monosaccharides of BCFP included mannose, rhamnose, glucuronic acid (GluA), galacturonic acid (GalA), glucose, xylose, galactose, and arabinose. The obtained BCFP was characterized as acidic heteropolysaccharide with an average molecular weight of 2.15 kDa, composed of galactose, arabinose, mannose, glucose, galacturonic acid (GalA), rhamnose, xylose, and glucuronic acid (GluA). In a dextran sulfate sodium (DSS)-induced ulcerative colitis (UC) mouse model, BCFP administration significantly attenuated DSS-induced disease activity index (DAI), body weight loss, colon shortening, spleen coefficient decreasing and histological changes. Moreover, BCFP suppressed inflammatory cytokine levels, reduced oxidative stress, and restored intestinal barrier function by enhancing mucus secretion and tight junction protein expression. This study provides an economical and environmentally friendly separation of bioactive polysaccharides from B. ceiba flower, which has potential for functional food and pharmaceutical applications in colitis management.

建立了一种基于深度共晶溶剂(DES)的三相萃取(TPP)高效绿色提取棉叶花多糖(BCFP)的方法。选择DES-1(月桂酸和癸酸)作为最佳溶剂。在(NH4)2SO4质量分数为5% (w/v)、DES-1与粗粉质量分数为25:1 (v/w)、月桂酸与癸酸比为1:1、10 min、40℃条件下,BCFP提取率达到13.53%。BCFP主要单糖为甘露糖、鼠李糖、葡萄糖醛酸(GluA)、半乳糖醛酸(GalA)、葡萄糖、木糖、半乳糖和阿拉伯糖。所制得的BCFP为酸性杂多糖,平均分子量为2.15 kDa,由半乳糖、阿拉伯糖、甘露糖、葡萄糖、半乳糖醛酸(GalA)、鼠李糖、木糖和葡萄糖醛酸(GluA)组成。在葡聚糖硫酸钠(DSS)诱导的溃疡性结肠炎(UC)小鼠模型中,BCFP可显著减轻DSS诱导的疾病活动指数(DAI)、体重减轻、结肠缩短、脾脏系数降低和组织学改变。此外,BCFP通过促进黏液分泌和紧密连接蛋白表达,抑制炎症细胞因子水平,降低氧化应激,恢复肠道屏障功能。本研究提供了一种经济、环保的分离木棉花中生物活性多糖的方法,在功能性食品和药物治疗结肠炎方面具有潜在的应用前景。
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引用次数: 0
A Review of the Ethnobotany, Biological Activity, and Bioactive Compounds of the Plants in the Iphiona Genus. 鸢尾属植物的民族植物学、生物活性及活性成分研究进展。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202501967
Maryam Hamzeloo-Moghadam, Ardalan Pasdaran, Hamed Paslari, Amir Hossein Rasti, Ekaterina Kozuharova, Azadeh Hamedi

Thirteen species of Iphiona are distributed in Asia and Africa. Though Iphiona plants have a history of usage among local people, the research on their phytochemistry or biological activity has been limited to some studies in recent years. This review aimed to collect the present data about Iphiona species and introduce these plants as interesting candidates for future studies. The published studies up to March 2025 were collected from Web of Science, PubMed, Scopus, and Google Scholar. The keywords included: Iphiona AND ethnobotany, ethnomedicine, traditional medicine, natural molecule, food, pharmacology, phytochemistry, compounds, biological activity, therapeutic potential, natural medicine, mechanism of action, phytochemicals, secondary metabolites, primary metabolites, alkaloid, flavonoid, terpenoid, polyphenol, monoterpene, sesquiterpene, essential oil, steroid, resin, gum, polysaccharide, oil, protein, mineral, vitamin, fatty acid, supplement, nutrition, meta-analysis, clinical trial, toxicity, and side effects. The evaluated studies revealed the presence of terpenoids, flavonoids, chlorogenic acid derivatives and phyosterols as the most dominant constituents found in the plants. Antioxidant, antimicrobial, antifungal, cytotoxic, hepatoprotective, and α-amylase inhibitory activity have been reported from the plants of Iphiona genus. This review suggests Iphiona as an important, interesting, novel genus, yet to be explored for secondary metabolites and biological activities.

13种飞蛾分布在亚洲和非洲。虽然当地居民对伊菲纳植物的使用历史悠久,但近年来对其植物化学或生物活性的研究仅限于一些研究。本文旨在收集有关伊菲纳属植物的现有资料,并介绍这些植物作为未来研究的有趣候选者。截至2025年3月,已发表的研究收集自Web of Science、PubMed、Scopus和b谷歌Scholar。关键词包括:植物与民族植物学、民族医学、传统医学、天然分子、食品、药理学、植物化学、化合物、生物活性、治疗潜力、天然药物、作用机制、植物化学、次生代谢物、初级代谢物、生物碱、类黄酮、萜、多酚、单萜、倍半萜、精油、类固醇、树脂、树胶、多糖、油脂、蛋白质、矿物质、维生素、脂肪酸、补充剂、营养、荟萃分析、临床试验、毒性和副作用。评估研究表明,萜类、黄酮类、绿原酸衍生物和甾醇是植物中最主要的成分。据报道,鸢鸢花属植物具有抗氧化、抗菌、抗真菌、细胞毒、肝保护和α-淀粉酶抑制活性。这一综述表明,鸢尾属是一个重要的、有趣的、新颖的属,其次生代谢产物和生物活性有待探索。
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引用次数: 0
Molecular Mechanisms Underlying the Alleviation of Aβ-Induced Toxicity by Edible Flower Buds of Hemerocallis citrina in Caenorhabditis elegans. 柑橘萱草可食花蕾减轻a β诱导的秀丽隐杆线虫毒性的分子机制。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503362
Chun-Min Liu, Xin Wang, Yi-Nan Yang, Hui-Jie Li, Jie Yang, Hong-Fen Jiang, Le-Le Guo, Yu-Bin Lu, Zhan-Xin Zhang, Dong-Qing Fei

Dried daylily flower buds, rich in polyphenols, are an edible vegetable renowned for their nutritional and health benefits. This study employed Caenorhabditis elegans (C. elegans) as a model organism to investigate the protective effects of the ethyl acetate fraction from the ethanol extract of Hemerocallis citrina (HC-EA) against amyloid-beta (Aβ) toxicity and elucidate its underlying mechanisms The results demonstrated that HC-EA significantly alleviated Aβ-induced paralysis and extended lifespan in C. elegans, while exhibiting no observable toxicity at concentrations ranging from 0.1 to 1 mg/mL. Mechanistically, HC-EA reduced Aβ transcription and protein levels, decreased reactive oxygen species (ROS) accumulation, and enhanced glutathione peroxidase (GPx) and proteasome activities in Alzheimer's disease (AD) C. elegans models. Furthermore, HC-EA upregulated the expression of antioxidant-related genes (gst-4, skn-1) and proteasome subunit genes (rpt-3, pbs-1, pbs-2, pbs-5), and conferred resistance to paraquat-induced oxidative stress via the SKN-1 pathway in wild-type nematodes. Notably, the proteasome inhibitor MG132 partially reversed HC-EA's anti-paralysis effect, suggesting that its action depends on proteasome activation and SKN-1-mediated oxidative stress mitigation. Collectively, HC-EA may attenuate Aβ toxicity by enhancing proteasome activity and antioxidant pathways, offering a potential protective effect against Alzheimer's disease (AD).

干黄花菜花蕾富含多酚,是一种以营养和健康益处而闻名的可食用蔬菜。本研究以秀丽隐杆线虫(C. elegans)为模型生物,研究了黄精(Hemerocallis citrina, HC-EA)乙醇提取物的乙酸乙酯部分对a β (a β)毒性的保护作用,并阐明了其机制。结果表明,HC-EA在0.1 ~ 1 mg/mL浓度范围内,可显著减轻a β诱导的秀丽隐杆线虫的瘫痪和延长其寿命,但无明显毒性。在机制上,HC-EA降低了阿尔茨海默病(AD)秀丽隐杆线虫模型中Aβ的转录和蛋白水平,降低了活性氧(ROS)的积累,增强了谷胱甘肽过氧化物酶(GPx)和蛋白酶体的活性。此外,HC-EA上调抗氧化相关基因(gst-4, skin -1)和蛋白酶体亚基基因(rpt-3, pbs-1, pbs-2, pbs-5)的表达,并通过skn-1途径在野生型线虫中增强对百草枯诱导的氧化应激的抗性。值得注意的是,蛋白酶体抑制剂MG132部分逆转了HC-EA的抗麻痹作用,表明其作用依赖于蛋白酶体激活和skn -1介导的氧化应激缓解。总的来说,HC-EA可能通过增强蛋白酶体活性和抗氧化途径来减弱a β毒性,从而对阿尔茨海默病(AD)提供潜在的保护作用。
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引用次数: 0
Integrated Morphological, Molecular, and Chemical Characterization of the Macrofungus Pholiota Gallica With Phylogenetic Analysis and in Silico Antioxidant and Anti-Inflammatory Evaluation. 高卢巨菌形态、分子和化学特征、系统发育分析及抗氧化和抗炎评价。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.71091
Roukia Zatout, Ouided Benslama, Noreddine Kacem Chaouche, Wenhua Lu, Samantha C Karunarathna, Stefania Garzoli

Pholiota gallica is a rarely documented macrofungus, and little is known about its chemical composition and biological potential. This study provides an integrated morphological, molecular, and chemical characterization of P. gallica collected from Constantine, Algeria, along with phylogenetic analysis and an in silico evaluation of its antioxidant and anti-inflammatory activities. Macroscopic observations revealed caps 3-8 cm in diameter, initially viscid, with adnate to slightly emarginate gills and rust-brown spore prints. Molecular analysis based on ITS rDNA confirmed the specimens as P. gallica, forming a well-supported clade with reference strains and clearly separated from closely related species. Chemical profiling showed a predominance of esters and terpenes, with 2,2,4-trimethylpentanediol-1,3-diisobutyrate (31.7%), 3-methylapopinene (19.2%), and 2,9-dimethyldecane (14.5%) as major components. The fatty acid profile was rich in unsaturated acids, particularly linoleic acid (44.8%) and oleic acid (33.1%), known for their antioxidant, anti-inflammatory, and antimicrobial properties. Molecular docking studies demonstrated strong binding interactions of these compounds with XO, MPO, 5-LOX, COX-2, and iNOS, suggesting their contribution to the bioactivity of P. gallica. These findings provide a solid foundation for future experimental studies and highlight the pharmacological potential of this macrofungus.

高卢菌是一种文献记载较少的大型真菌,对其化学成分和生物学潜力了解甚少。本研究对产自阿尔及利亚康斯坦丁的P. gallica进行了形态、分子和化学鉴定,并对其抗氧化和抗炎活性进行了系统发育分析和计算机评价。宏观观察显示帽部直径3-8厘米,最初粘稠,有附生到微缺的鳃和锈褐色的孢子印。基于ITS rDNA的分子分析证实该标本为高卢菌,与参考菌株形成了一个支持良好的分支,并与密切相关的物种明显分离。化学分析显示,酯类和萜类成分占主导地位,2,2,4-三甲基戊二醇-1,3-二异丁酸酯(31.7%)、3-甲基apopinene(19.2%)和2,9-二甲基癸烷(14.5%)是主要成分。脂肪酸谱富含不饱和酸,特别是亚油酸(44.8%)和油酸(33.1%),以其抗氧化、抗炎和抗菌特性而闻名。分子对接研究表明,这些化合物与XO、MPO、5-LOX、COX-2和iNOS有很强的结合作用,表明它们对高卢菌的生物活性有贡献。这些发现为今后的实验研究提供了坚实的基础,并突出了该大型真菌的药理潜力。
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引用次数: 0
Antistress and Antidepressant Potentials of Artemisia annua Extract in a Mice Model. 青蒿提取物在小鼠模型中的抗应激和抗抑郁作用。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503075
Subhan Ullah, Sumaira Naz, Muhammad Zahoor, Adnan Khan, Muhammad Esa, Syed Wadood Ali Shah, Amal Alotaibi

Stress burdens the activities of individuals and negatively impacts their overall well-being, highlighting the urgent need to explore effective remedies. Since the discovery of the first antimalarial drug from Artemisia annua, this plant has been recognized for its remarkable pharmacological activities, such as antibacterial, anticancer, anti-obesity, and antidiabetic, among others. Herein, we investigated the phytochemical profiling and anti-stress potential of A. annua using a mouse model. First, the crude extracts of A. annua (ArAn-Crd) were subjected to HPLC and GC-MS analyses, which revealed the presence of complex phytochemicals. According to results of the preliminary pharmacological assessment and acute toxicity study, doses of 125 and 250 mg/kg body weight (b.w.) were selected to be effective doses for pharmacological activities. Subsequently, the anti-stress and antidepressant properties were assessed using chemical-induced stress, swimming endurance, and restraint stress models. In the chemical-induced stress model, ArAn-Crd at 250 mg reduced writhing by 71.14%, comparable to diazepam with 76.11% activity. In the swimming endurance test, the 250 mg dose significantly decreased immobility time to 81.65 ± 2.98 s on Day 28, compared to 207.67 ± 3.33 s in the control group. The restraint stress model revealed that ArAn-Crd reduced blood glucose, triglycerides, and cholesterol levels, while also modulating oxidative stress biomarkers, such as TBARS, GSH, and catalase. Overall, the results of this study demonstrate that A. annua exhibits good anti-stress and antidepressant activities due to its rich phytochemical profile, and possibly these phytochemicals mitigate the stress by an antioxidant mechanism.

压力给个人的活动带来负担,并对他们的整体福祉产生负面影响,因此迫切需要探索有效的补救措施。自从从黄花蒿中发现第一种抗疟疾药物以来,这种植物因其显著的药理活性而得到认可,如抗菌、抗癌、抗肥胖和抗糖尿病等。在此,我们利用小鼠模型研究了黄花蒿的植物化学特征和抗胁迫潜力。首先,采用HPLC和GC-MS对黄花蒿(ArAn-Crd)粗提物进行分析,发现其含有复杂的植物化学物质。根据初步药理评价和急性毒性研究结果,选择125和250 mg/kg体重为有效剂量。随后,使用化学诱导应激、游泳耐力和约束应激模型评估抗应激和抗抑郁性能。在化学诱导的应激模型中,250 mg的ArAn-Crd能减少71.14%的扭体,与具有76.11%活性的地西泮相当。在游泳耐力试验中,250 mg剂量组在第28天的静止时间为81.65±2.98 s,而对照组为207.67±3.33 s。抑制应激模型显示,ArAn-Crd降低了血糖、甘油三酯和胆固醇水平,同时也调节了氧化应激生物标志物,如TBARS、GSH和过氧化氢酶。综上所述,本研究结果表明,黄花楸具有良好的抗应激和抗抑郁活性,这可能是由于其丰富的植物化学成分,这些植物化学物质可能通过抗氧化机制减轻应激。
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引用次数: 0
Marine-Derived Chitosan Oligosaccharides and Their Derivatives: A New Hope for Alzheimer's Prevention and Treatment - A Critical Review. 海洋衍生壳聚糖及其衍生物:预防和治疗阿尔茨海默病的新希望
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202502777
Mei-Xi Jin, Jia-Yao Qiu, Hai-Ying Jiang

Alzheimer's disease (AD) is a progressive degenerative disease of the central nervous system. Its clinical manifestations are mainly cognitive and memory disorders, and its incidence rate and mortality are increasing year by year. Chitosan oligosaccharides (COS), also known as β-1,4-oligoglucosamine, are natural alkaline polysaccharides and the only positively charged ones in nature. Due to its low molecular weight, good water solubility, and excellent biocompatibility, non-toxicity, and biodegradability, in recent years, it has received increasing attention from domestic and foreign researchers and enterprises. COS is of great significance in the prevention and treatment of AD; the main mechanisms of action include inhibiting acetylcholinesterase and beta-secretase activity, preventing abnormal phosphorylation of tau protein, chelating copper ions, protecting neuronal cells, and exhibiting antioxidant effects. This review primarily combines the latest research results, both domestic and international, to summarize and analyze the anti-AD effects and possible mechanisms of COS, aiming to provide the theoretical basis and the reference for the in-depth study of COS in the fields of biomedicine and functional foods and for its wider application in the fields of medicine and health food.

阿尔茨海默病(AD)是一种中枢神经系统进行性退行性疾病。其临床表现以认知和记忆障碍为主,发病率和死亡率呈逐年上升趋势。壳聚糖(Chitosan oligosaccharides, COS)又称β-1,4-低聚葡萄糖胺,是一种天然碱性多糖,也是自然界中唯一带正电荷的多糖。由于其分子量低、水溶性好、具有优良的生物相容性、无毒性和可生物降解性,近年来越来越受到国内外研究人员和企业的重视。COS在AD的防治中具有重要意义;其主要作用机制包括抑制乙酰胆碱酯酶和β -分泌酶活性,防止tau蛋白异常磷酸化,螯合铜离子,保护神经元细胞,并具有抗氧化作用。本文主要结合国内外最新研究成果,对COS的抗ad作用及其可能机制进行总结和分析,旨在为COS在生物医学和功能食品领域的深入研究以及在医药和保健食品领域的更广泛应用提供理论依据和参考。
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引用次数: 0
Chemical Profile, Anti-Inflammatory, and Antioxidant Potential of Hydroalcoholic Extracts and Fractions From Baccharis glaziovii Baker (Asteraceae). 水合酒精提取物和馏分的化学性质、抗炎和抗氧化潜力
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503247
Fabio Vidal Tananta, Vanessa Cristina Godoy Jasinski, Marcos José Salvador, Josiane de Fátima Gáspari Dias, Francinete Ramos Campos

Baccharis glaziovii Baker, known as carqueja-arbustinho, is a native Brazilian plant characterized by its three-winged stems. This study investigated the chemical profile and biological potential of hydroalcoholic extracts and fractions from male and female specimens. Chemical characterization by nuclear magnetic resonance and mass spectrometry indicated a phenolic profile, with the flavonoid apigenin identified in the dichloromethane fraction of both extracts. Anti-inflammatory activity was assessed by the inhibition of bovine serum albumin (BSA) denaturation, with the female and male extracts showing inhibition of 64.1% and 62.2%, respectively, compared to 84.3% for sodium diclofenac. The highest effect was observed at 400 µg mL-1. Regarding antioxidant potential, the DPPH assay indicated values near 126 µg TE/mg, while the phosphomolybdenum test showed capacities of up to 183.8%. The dichloromethane fractions stood out for their extremely high total phenolic content, reaching 1540.1 mg GAE/g in the male and 1474.2 mg GAE/g in the female. These results provide evidence that the species possesses robust antioxidant and anti-inflammatory properties, without critical disparities between the plant genus. Such findings position B. glaziovii as a promising candidate for the development of phytotherapeutic formulations, reinforcing the need for additional studies to isolate its bioactive compounds.

Baccharis glaziovii Baker,又名carqueja-arbustinho,是一种巴西本土植物,以其三翼茎为特征。本研究研究了雄性和雌性标本的水醇提取物和馏分的化学特征和生物学潜力。核磁共振和质谱分析表明,两种提取物的二氯甲烷组分中均含有类黄酮芹菜素。通过抑制牛血清白蛋白(BSA)变性来评估抗炎活性,女性和男性提取物的抑制率分别为64.1%和62.2%,而双氯芬酸钠的抑制率为84.3%。在400µg mL-1时效果最高。在抗氧化能力方面,DPPH测试显示其抗氧化能力接近126µg TE/mg,而磷钼测试显示其抗氧化能力高达183.8%。二氯甲烷馏分以其极高的总酚含量而突出,雄馏分达到1540.1 mg GAE/g,雌馏分达到1474.2 mg GAE/g。这些结果提供了证据,证明该物种具有强大的抗氧化和抗炎特性,没有植物属之间的关键差异。这些发现使B. glaziovii成为开发植物治疗制剂的有希望的候选者,加强了对其生物活性化合物进行进一步研究的必要性。
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引用次数: 0
Morinda lucida Leaf Metabolites Ameliorate Aluminium Chloride-Mediated Chronic Inflammation and Modulate Proteins-Linked to Erectile Dysfunction in Rat Testes. 桑葚叶代谢物改善氯化铝介导的慢性炎症和调节与大鼠睾丸勃起功能障碍相关的蛋白质。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503399
Kayode E Adewole, Ayodeji O Falade, Sola N Falekulo, Olubunmi F Gbadebo, Aimen Aljoundi, Ghazi Elamin, Kolawole A Olofinsan

The investigation examined the protective potential of aqueous extract of Morinda lucida leaf (ML) on aluminium chloride (AlCl3)-mediated testicular damage in rats (male) and determined if its secondary metabolites could modulate proteins linked with erectile dysfunction. Rats in the treatment groups were administered 30 mg/kg bw AlCl3, with doses of 125 mg/kg bw and 250 mg/kg bw of the plant extract. Phytocompounds identified in the plant were also screened for potential phosphodiesterase-5 and arginase inhibitor molecules. After 21 days of treatment, sperm count in the animal group treated with only AlCl3 decreased significantly, though with no effect on sperm motility. Administration of ML improved sperm morphology in the extract-treated group compared to the untreated group. Moreover, the leaf extract reversed the elevated myeloperoxidase activity, IL-6, TNF-α, and nitrite concentration observed in the untreated group to near control levels in the plant treatment groups. Molecular docking analysis showed that stigmasterol (-10.2 kcal/mol) and oruwacin (-8.2 kcal/mol) had the best respective binding energies against the phosphodiesterase-5 and arginase proteins. The 300 ns dynamics simulation further revealed the compounds' good stability at the enzymes' active sites. Further experiments will be required to determine the potential alternative therapeutic interventions of the plant in preserving male fertility.

本研究考察了桑叶水提物(ML)对氯化铝(AlCl3)介导的雄性大鼠睾丸损伤的保护潜力,并确定其次级代谢物是否可以调节与勃起功能障碍相关的蛋白质。处理组大鼠分别给予AlCl3 30 mg/kg bw,植物提取物125 mg/kg bw和250 mg/kg bw。从该植物中鉴定出的植物化合物也被筛选为潜在的磷酸二酯酶-5和精氨酸酶抑制剂分子。治疗21天后,仅用AlCl3处理的动物组精子数量明显减少,但对精子活力没有影响。与未治疗组相比,ML治疗组改善了精子形态。此外,叶提取物将未处理组升高的髓过氧化物酶活性、IL-6、TNF-α和亚硝酸盐浓度逆转到接近植物处理组的控制水平。分子对接分析表明,豆甾醇(-10.2 kcal/mol)和奥鲁瓦星(-8.2 kcal/mol)对磷酸二酯酶-5和精氨酸酶蛋白的结合能最佳。300 ns的动力学模拟进一步揭示了化合物在酶活性位点的良好稳定性。需要进一步的实验来确定该植物在保持男性生育能力方面的潜在替代治疗干预措施。
{"title":"Morinda lucida Leaf Metabolites Ameliorate Aluminium Chloride-Mediated Chronic Inflammation and Modulate Proteins-Linked to Erectile Dysfunction in Rat Testes.","authors":"Kayode E Adewole, Ayodeji O Falade, Sola N Falekulo, Olubunmi F Gbadebo, Aimen Aljoundi, Ghazi Elamin, Kolawole A Olofinsan","doi":"10.1002/cbdv.202503399","DOIUrl":"https://doi.org/10.1002/cbdv.202503399","url":null,"abstract":"<p><p>The investigation examined the protective potential of aqueous extract of Morinda lucida leaf (ML) on aluminium chloride (AlCl<sub>3</sub>)-mediated testicular damage in rats (male) and determined if its secondary metabolites could modulate proteins linked with erectile dysfunction. Rats in the treatment groups were administered 30 mg/kg bw AlCl<sub>3</sub>, with doses of 125 mg/kg bw and 250 mg/kg bw of the plant extract. Phytocompounds identified in the plant were also screened for potential phosphodiesterase-5 and arginase inhibitor molecules. After 21 days of treatment, sperm count in the animal group treated with only AlCl<sub>3</sub> decreased significantly, though with no effect on sperm motility. Administration of ML improved sperm morphology in the extract-treated group compared to the untreated group. Moreover, the leaf extract reversed the elevated myeloperoxidase activity, IL-6, TNF-α, and nitrite concentration observed in the untreated group to near control levels in the plant treatment groups. Molecular docking analysis showed that stigmasterol (-10.2 kcal/mol) and oruwacin (-8.2 kcal/mol) had the best respective binding energies against the phosphodiesterase-5 and arginase proteins. The 300 ns dynamics simulation further revealed the compounds' good stability at the enzymes' active sites. Further experiments will be required to determine the potential alternative therapeutic interventions of the plant in preserving male fertility.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 3","pages":"e03399"},"PeriodicalIF":2.5,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147510124","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phytochemical Profiling and Computational Unveiling of Thymus algeriensis Boiss. Et Reut. Bioactive Metabolites as Dual-Mechanism Inhibitors of NADPH-Cytochrome P450 Reductase. 阿尔及利亚胸腺的植物化学特征和计算揭示。Et Reut。生物活性代谢物作为nadph -细胞色素P450还原酶的双机制抑制剂。
IF 2.5 3区 化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2026-03-01 DOI: 10.1002/cbdv.202503099
Maher Boukhris, Fakher Frikha, Wissal Ayouni, Siwar Ferjani, Lotfi Fki, Ridha Ben Salem, Ghayth Rigane

In this study, ultrasound-assisted and maceration extractions, phytochemical profiling, and computational modeling were used to investigate the inhibitory potential of its metabolites against NADPH-cytochrome P450 reductase (CPR) and experimentally validate the antioxidant capacity of leaves, flowers, stems and roots of Thymus algeriensis. The phytochemical profile was characterized using high-performance liquid chromatography coupled with a diode-array detector (HPLC-DAD), identifying 10 major bioactive constituents in all extracts. The leaf extract exhibited significant antioxidant activity (DPPH: IC50 = 165.96 µg/mL; ferric reducing antioxidant power [FRAP] = 1.045 µM BHT/g DW). To decipher the molecular interactions with the CPR enzyme, a rigorous in silico workflow was applied, utilizing deep learning-based molecular docking (GNINA 1.3) followed by duplicate 50 ns molecular dynamics (MD) simulations. A refined MM/PBSA binding free energy analysis, focused on the thermodynamic equilibrium plateau (30-50 ns), revealed distinct binding strategies. Indeed, the glycosylated flavonoid rutin acted as a potent structural anchor (ΔH ≈ -19.6 kcal/mol), leveraging an extensive eight-residue contact footprint to rigidify the protein backbone, whereas the aglycone (+)-catechin exhibited a "lock-and-key" binding mode characterized by thermodynamic efficiency (ΔG ≈ -3.6 kcal/mol) and a minimal entropic penalty. These findings provide structural evidence that T. algeriensis metabolites can target CPR via complementary enthalpic and entropic mechanisms, highlighting the dual bioactivity of the species and suggesting these flavonoids as promising bioactive scaffolds.

本研究采用超声辅助提取、浸渍提取、植物化学分析和计算建模等方法,研究了其代谢物对nadph -细胞色素P450还原酶(CPR)的抑制潜力,并实验验证了胸腺草叶、花、茎和根的抗氧化能力。采用高效液相色谱-二极管阵列检测器(HPLC-DAD)对其植物化学特征进行了表征,鉴定出10种主要生物活性成分。叶提取物具有显著的抗氧化活性(DPPH: IC50 = 165.96µg/mL;铁还原抗氧化能力[FRAP] = 1.045µM BHT/g DW)。为了破译与CPR酶的分子相互作用,采用了严格的计算机工作流程,利用基于深度学习的分子对接(GNINA 1.3),然后进行重复的50 ns分子动力学(MD)模拟。基于热力学平衡平台(30-50 ns)的MM/PBSA结合自由能分析揭示了不同的结合策略。事实上,糖基化的类黄酮芦丁作为一个强有力的结构锚(ΔH≈-19.6 kcal/mol),利用广泛的8个残基接触足迹来固化蛋白质骨架,而苷元(+)-儿茶素表现出一种“锁与钥匙”的结合模式,其特征是热力学效率(ΔG≈-3.6 kcal/mol)和最小的熵惩罚。这些发现提供了结构证据,表明阿尔及利亚赤霉素代谢产物可以通过互补的焓和熵机制靶向CPR,突出了该物种的双重生物活性,并表明这些类黄酮是有前途的生物活性支架。
{"title":"Phytochemical Profiling and Computational Unveiling of Thymus algeriensis Boiss. Et Reut. Bioactive Metabolites as Dual-Mechanism Inhibitors of NADPH-Cytochrome P450 Reductase.","authors":"Maher Boukhris, Fakher Frikha, Wissal Ayouni, Siwar Ferjani, Lotfi Fki, Ridha Ben Salem, Ghayth Rigane","doi":"10.1002/cbdv.202503099","DOIUrl":"https://doi.org/10.1002/cbdv.202503099","url":null,"abstract":"<p><p>In this study, ultrasound-assisted and maceration extractions, phytochemical profiling, and computational modeling were used to investigate the inhibitory potential of its metabolites against NADPH-cytochrome P450 reductase (CPR) and experimentally validate the antioxidant capacity of leaves, flowers, stems and roots of Thymus algeriensis. The phytochemical profile was characterized using high-performance liquid chromatography coupled with a diode-array detector (HPLC-DAD), identifying 10 major bioactive constituents in all extracts. The leaf extract exhibited significant antioxidant activity (DPPH: IC<sub>50</sub> = 165.96 µg/mL; ferric reducing antioxidant power [FRAP] = 1.045 µM BHT/g DW). To decipher the molecular interactions with the CPR enzyme, a rigorous in silico workflow was applied, utilizing deep learning-based molecular docking (GNINA 1.3) followed by duplicate 50 ns molecular dynamics (MD) simulations. A refined MM/PBSA binding free energy analysis, focused on the thermodynamic equilibrium plateau (30-50 ns), revealed distinct binding strategies. Indeed, the glycosylated flavonoid rutin acted as a potent structural anchor (ΔH ≈ -19.6 kcal/mol), leveraging an extensive eight-residue contact footprint to rigidify the protein backbone, whereas the aglycone (+)-catechin exhibited a \"lock-and-key\" binding mode characterized by thermodynamic efficiency (ΔG ≈ -3.6 kcal/mol) and a minimal entropic penalty. These findings provide structural evidence that T. algeriensis metabolites can target CPR via complementary enthalpic and entropic mechanisms, highlighting the dual bioactivity of the species and suggesting these flavonoids as promising bioactive scaffolds.</p>","PeriodicalId":9878,"journal":{"name":"Chemistry & Biodiversity","volume":"23 3","pages":"e03099"},"PeriodicalIF":2.5,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147510133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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Chemistry & Biodiversity
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