Pharmacological Research - Natural Products最新文献

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Analysis of global research trends in essential oils: A bibliometric study of the top 100 most cited articles in the scopus database 全球精油研究趋势分析:scopus数据库中引用次数最多的前100篇文章的文献计量学研究
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-03 DOI: 10.1016/j.prenap.2026.100488
Baby Gargi , Pooja Singh , Sakshi Painuli , Shabaaz Begum , Jigisha Anand , Prabhakar Semwal , Haroon Khan
{"title":"Analysis of global research trends in essential oils: A bibliometric study of the top 100 most cited articles in the scopus database","authors":"Baby Gargi ,&nbsp;Pooja Singh ,&nbsp;Sakshi Painuli ,&nbsp;Shabaaz Begum ,&nbsp;Jigisha Anand ,&nbsp;Prabhakar Semwal ,&nbsp;Haroon Khan","doi":"10.1016/j.prenap.2026.100488","DOIUrl":"10.1016/j.prenap.2026.100488","url":null,"abstract":"<div><div>Globally, essential oils (EOs) have been established in the spotlight because of their adaptability and the growing interest of consumers. Citations indeed represent the most significant contributions made in a specific field. With this concern, we performed a bibliometric analysis to describe the 100 most cited articles about plant-derived EOs. The relevant information was retrieved from the Scopus database and scrutinized manually. The selected data was then analyzed and visualized through Microsoft Excel, Bibliometrix and VOSviewer software. A total of 100 documents were reviewed from a total of 48,998 publications. The citation counts of these articles ranged from 541 to 6482. These articles were published in 57 journals among which <em>Phytotherapy Research, Food Chemistry</em> and <em>Journal of Agricultural and Food Chemistry</em> were the most productive journals in terms of number of publications. In the case of contribution of countries and institutions, the <em>USA</em> (n = 12), and <em>Agriculture University of Athens</em> (n = 5) ranked first. The statistical analysis revealed a moderate positive correlation (R<sup>2</sup> = 0.5137) between the publication year and number. This analysis revealed critical themes, including the biological potential of EOs and their wide-ranging applications in aromatherapy, edible coatings, and food preservation – areas that were consistently highlighted in the leading cited studies. Overall, this study delineates the developments, research dynamics, and emerging trends in EO research, providing a significant reference for future studies.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100488"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145926628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sesame-based interventions for stroke and stroke-related disorders: A systematic review 芝麻为基础的干预中风和中风相关疾病:系统回顾
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-06 DOI: 10.1016/j.prenap.2026.100495
Nasiru Suleiman , Abdulbariu Ogirima Uhuami , Bulama Ibrahim , Fatima Sanusi , Nafisa Abdulazeez , Onyinoyi Bethel Onimisi , Lawal Suleman Bilbis
{"title":"Sesame-based interventions for stroke and stroke-related disorders: A systematic review","authors":"Nasiru Suleiman ,&nbsp;Abdulbariu Ogirima Uhuami ,&nbsp;Bulama Ibrahim ,&nbsp;Fatima Sanusi ,&nbsp;Nafisa Abdulazeez ,&nbsp;Onyinoyi Bethel Onimisi ,&nbsp;Lawal Suleman Bilbis","doi":"10.1016/j.prenap.2026.100495","DOIUrl":"10.1016/j.prenap.2026.100495","url":null,"abstract":"<div><h3>Background</h3><div>Stroke remains a leading cause of death and disability, with limited access to costly rehabilitation, especially in developing regions. Sesame (<em>Sesamum indicum</em>), known for its health benefits, shows promise as a neuroprotective agent. This systematic review evaluates current evidence on its potential in stroke treatment and recovery in animal models (In vivo).</div></div><div><h3>Method</h3><div>The review was conducted in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses guidelines (PRISMA). A comprehensive search of PubMed and Google Scholar identified original research on the effects of sesame on stroke and related disorders. Studies were screened in stages, and their quality was evaluated using Systematic Review Centre for Laboratory Animal Experimentation (SYRCLE) risk of bias tool.</div></div><div><h3>Results</h3><div>19 studies were included (18 from Asia, 1 from Africa). Sesame derivatives especially sesamin and sesamol demonstrated strong, multi-targeted neuroprotection in stroke models by reducing infarct volume, brain edema, oxidative stress, inflammation, and neuronal damage, while improving neurological recovery. Mechanisms involve enhancing antioxidant enzymes, lowering oxidative markers, suppressing pro-inflammatory mediators, inhibiting apoptosis, and modulating key pathways like (<em>PI3K</em>/<em>AKT</em>, <em>MAPK</em>/<em>ERK</em>, <em>Notch1</em>/<em>NLRP3</em>). Advanced formulations such as sesamol-loaded nanocarriers and the sesamin derivative BBD further enhanced efficacy. Overall, the evidence supports sesame compounds as potent neuroprotective agents against cerebral ischemia.</div></div><div><h3>Conclusion</h3><div>Overall, sesame shows potential as a therapeutic agent for stroke through its antioxidant, anti-inflammatory, anti-apoptotic, and anti-edematous actions. These effects highlight its potential as a natural, supportive treatment for stroke.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100495"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145926612","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Ethnomedicinal uses, phytochemical composition, and pharmacological potential of Hedychium J. Koenig in Northeast India: A comprehensive review 印度东北地区的民族医药用途、植物化学成分和药理潜力综述
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-18 DOI: 10.1016/j.prenap.2026.100519
Pallavi Sharma , Limasenla , Bhaben Tanti
{"title":"Ethnomedicinal uses, phytochemical composition, and pharmacological potential of Hedychium J. Koenig in Northeast India: A comprehensive review","authors":"Pallavi Sharma ,&nbsp;Limasenla ,&nbsp;Bhaben Tanti","doi":"10.1016/j.prenap.2026.100519","DOIUrl":"10.1016/j.prenap.2026.100519","url":null,"abstract":"<div><div>The genus <em>Hedychium</em> J. Koenig (Zingiberaceae) comprises over 100 accepted species distributed across Madagascar, South China, and Tropical Asia. In Northeast India, these species hold substantial ethnomedicinal value and are traditionally used to manage inflammation, wounds, respiratory and gastrointestinal disorders, and several other ailments. This review provides a comprehensive synthesis of both phytochemical and pharmacological research on <em>Hedychium</em> species, with emphasis on their ethnomedicinal applications in Northeast India and a global overview of their essential oils, bioactive constituents, and experimentally validated biological properties. This review synthesizes findings from 312 published articles retrieved from PubMed, Scopus, ScienceDirect, Web of Science, and Google Scholar (search period: 1980–2024). Of these, 147 studies specifically address ethnomedicinal uses, 128 examine phytochemical or essential-oil composition, and 96 evaluate pharmacological activities. Evidence indicates that species such as <em>H. spicatum</em>, <em>H. coronarium</em>, and <em>H. coccineum</em> exhibit notable anti-inflammatory, antimicrobial, antioxidant, and wound-healing activities. Across the genus, more than 120 phytochemicals have been reported, including essential oils (monoterpenes, sesquiterpenes), flavonoids, diterpenes, diarylheptanoids, and labdane-type diterpenoids. Quantitative analyses reveal that the essential oil content ranges from 0.5 to 2.8 % (w/w), dominated by compounds such as 1,8-cineole (12–38 %), linalool (6–25 %), and characteristic labdane diterpenes. Among all species, <em>H. coronarium</em>, <em>H. spicatum</em>, and <em>H. coccineum</em> are most frequently reported, contributing to 58 % of all pharmacological studies reviewed. Experimental evidence (in vitro and in vivo) demonstrates potent antioxidant (up to 85 % DPPH inhibition), antimicrobial (MIC values ranging 64–512 μg/mL), anti-inflammatory (NO inhibition 40–78 %), and cytotoxic/cancer-related activities (IC₅₀ 5–40 μg/mL in various cancer cell lines). Despite this, only 3 species have undergone preliminary toxicity screening and none have been evaluated in clinical trials. Overall, <em>Hedychium</em> species represent a promising but underexplored source of therapeutic compounds. Critical research gaps remain in phytochemical standardization, mechanistic pharmacology, chronic toxicity assessments, and pharmacokinetics. Future studies integrating ethnobotany with modern biological validation will be essential for advancing <em>Hedychium</em>-derived drug discovery.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100519"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146026153","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Neuroprotective potential of ginger-derived α-santalol and β-eudesmol in Parkinson’s disease through network analysis 姜源性α-桑他洛尔和β-苦艾草酚对帕金森病的神经保护作用
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-25 DOI: 10.1016/j.prenap.2026.100531
Rapuru Rushendran , Pavithra Lakshmi Narayanan , M. Jeevan Kumar , J. Manoj, Manoah Mathew , K. Gayathiri , Chitra Vellapandian
{"title":"Neuroprotective potential of ginger-derived α-santalol and β-eudesmol in Parkinson’s disease through network analysis","authors":"Rapuru Rushendran ,&nbsp;Pavithra Lakshmi Narayanan ,&nbsp;M. Jeevan Kumar ,&nbsp;J. Manoj, Manoah Mathew ,&nbsp;K. Gayathiri ,&nbsp;Chitra Vellapandian","doi":"10.1016/j.prenap.2026.100531","DOIUrl":"10.1016/j.prenap.2026.100531","url":null,"abstract":"<div><h3>Background</h3><div>Parkinson’s disease (PD) is a progressive neurodegenerative disorder characterized by dopaminergic neuronal loss driven by oxidative stress, neuroinflammation, and protein misfolding. Natural products like ginger (<em>Zingiber officinale</em>) contain neuroprotective sesquiterpenes that may modulate these processes. This study aimed to evaluate the neuroprotective potential of ginger extract and its key bioactive compounds, α-santalol and β-eudesmol, using integrated computational approaches.</div></div><div><h3>Methods</h3><div>Ginger extract was profiled using GC-MS and LC-MS to identify major constituents. Network pharmacology tools (STRING, Metascape) were used to identify PD-related targets and construct protein-protein interaction networks. Pharmacokinetic and ADMET properties of α-santalol and β-eudesmol were predicted using SwissADME and pkCSM. Molecular docking was performed against PD-associated targets, including LRRK2, to explore potential binding interactions.</div></div><div><h3>Results</h3><div>Chemical profiling identified major bioactive compounds, including sesquiterpenes like α-santalol and β-eudesmol, with significant neuroprotective properties. Pharmacokinetic analysis revealed favorable BBB permeability, intestinal absorption, and low toxicity. Molecular docking demonstrated strong interactions with PD-related targets, particularly LRRK2, with binding energy values indicating effective target engagement. Pathway enrichment analysis highlighted the involvement of key pathways including NF-κB and Nrf2/ARE in mitigating oxidative stress and neuroinflammation. Biomolecule-target-pathway (B-T-P) networks confirmed the therapeutic relevance of the identified compounds.</div></div><div><h3>Conclusion</h3><div>Using a fully computational framework, this study identifies α-santalol and β-eudesmol as promising natural molecules with potential relevance to PD-associated pathways. These results are hypothesis-generating, and future biological validation through neuronal survival assays, oxidative-stress and inflammation models, and LRRK2-related functional studies is warranted.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100531"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Impact of combining Hibiscus sabdariffa and Citrus paradisi extracts on glucose-induced cataracts and glomerulopathy 芙蓉和天竺葵提取物联合应用对葡萄糖性白内障和肾小球病变的影响
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-30 DOI: 10.1016/j.prenap.2026.100539
Daniel Hassan Mhya , Asiya Muhammad Kabir , Evelyn Bulus Nkarina , Fatima Muhammad Dambam , Theophilus Tagun Dawus
{"title":"Impact of combining Hibiscus sabdariffa and Citrus paradisi extracts on glucose-induced cataracts and glomerulopathy","authors":"Daniel Hassan Mhya ,&nbsp;Asiya Muhammad Kabir ,&nbsp;Evelyn Bulus Nkarina ,&nbsp;Fatima Muhammad Dambam ,&nbsp;Theophilus Tagun Dawus","doi":"10.1016/j.prenap.2026.100539","DOIUrl":"10.1016/j.prenap.2026.100539","url":null,"abstract":"<div><h3>Purpose</h3><div>This study aimed to investigate extract mixture of <em>Hibiscus sabdariffa</em> and <em>Citrus paradisi</em> on glucose-induced cataract and glomerulopathy.</div></div><div><h3>Methodology</h3><div><em>Hibiscus sabdariffa</em> (HPE) and <em>Citrus paradisi</em> (CPE) samples were collected from local farmers in Bauchi and Plateau States. The samples were air-dried and aqueous-extracted. The extracts obtained were screened for antioxidant molecules (phenolic, carotenoids, vitamin A, C and E) before re-extracted for anthocyanins from HPE and naringin from CPE, and tested for anti-cataractogenic and anti-glomerulopathic activities alone and in combination on rats' lens and glomeruli exposed to high glucose solution. Malondialdehyde and antioxidant enzymes were assayed spectrophotometrically while the morphology of the lens was analyzed microscopically.</div></div><div><h3>Results</h3><div>The results revealed that extracts of HPE and CPE are high in antioxidants such as phenolics, carotenoids, and vitamins A, C, and E. Lens exposed to high glucose developed cataracts, and treatment with extracts of HPE and CPE alleviated cataracts by reducing oxidative stress and preventing lens opacity. Treatment of glomeruli exposed to high glucose with the mixed extracts (HPE and CPE) enhanced its glucose absorption at 6.07 ± 1.31 mM compared to 1.87 ± 0.62 mM (negative control), antioxidant enzyme activities: CAT (µmol H₂O₂/min) 8.65 ± 0.43 against negative control (3.67 ± 0.32), SOD (U/mL) 14.75 ± 0.84 against negative control (6.12 ± 0.54), Peroxidase (μM tetraguaiacol/min) 11.89 ± 0.60 against negative control; 5.28 ± 0.48 and lower malondialdehyde (µM/L) at 3.97 ± 0.24 against negative control; 9.73 ± 0.65.</div></div><div><h3>Conclusion</h3><div>The study concluded that the efficacy of HPE and CPE extracts in preventing cataracts and glomerulopathy may be augmented through their combination.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100539"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanoemulsification of Cleistopholis patens and Vitex simplicifolia essential oils enhances antimicrobial action and ciprofloxacin synergy 纳米乳化剂对疏闭锁和荆荆精油的抑菌作用和环丙沙星协同作用增强
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-02-10 DOI: 10.1016/j.prenap.2026.100555
Akua Gyamfi , De-youngster Wereko Brobbey , Michael Konney Laryea , Mercy Badu , Isaac Asiamah , Lawrence Sheringham Borquaye
{"title":"Nanoemulsification of Cleistopholis patens and Vitex simplicifolia essential oils enhances antimicrobial action and ciprofloxacin synergy","authors":"Akua Gyamfi ,&nbsp;De-youngster Wereko Brobbey ,&nbsp;Michael Konney Laryea ,&nbsp;Mercy Badu ,&nbsp;Isaac Asiamah ,&nbsp;Lawrence Sheringham Borquaye","doi":"10.1016/j.prenap.2026.100555","DOIUrl":"10.1016/j.prenap.2026.100555","url":null,"abstract":"<div><div>Essential oils have shown considerable promise in combating antimicrobial resistance, due to their complex multicomponent composition. However, their clinical application is limited by high volatility and susceptibility to degradation under stressors such as light and heat. Nanoemulsion formulation offer a potential strategy to enhance the stability and efficacy of essential oils. This study investigated the emulsification of essential oils extracted from the leaves and stembark of <em>Cleistopholis patens</em> and <em>Vitex simplicifolia</em>, as well as the antimicrobial activity of the resulting nanoemulsions. <em>V. simplicifolia</em> essential oil yielded the highest extraction percentage (0.135 %), followed by <em>C. patens</em> (0.050 %). Gas chromatography-mass spectrometry analysis identified 19 and 20 constituents in the leaf and stembark oils of <em>C. patens</em>, and 10 and 7 in those of <em>V. simplicifolia</em>, respectively. Major components included β-eudesmol (16.06 %) and β-cubebene (10.58 %) in <em>C. patens</em>, and hexadecane (32.26 %) and 1-octen-3-ol (44.48 %) in <em>V. simplicifolia</em>. Nanoemulsions were formulated using surfactant-to-oil ratios of 7:3, 8:2, and 9:1. All formulations exhibited enhanced antimicrobial activity compared to the pure essential oils, with the 9:1 nanoemulsion demonstrating the lowest minimum inhibitory concentrations (MICs: 3.9–8.7 mg/mL). Characterization of the 9:1 emulsion revealed nanometric particle sizes (51.8–188.2 nm), low polydispersity indices (0.206–0.359), and favorable zeta potentials, indicating high stability and monodispersity. Additionally, both the essential oils and the 9:1 nanoemulsions significantly enhanced the antimicrobial efficacy of ciprofloxacin, with modulation factors ranging from 0.06 to 16. These findings support the potential of nanoemulsified essential oils as stable, effective antimicrobial agents and adjuvants in antibiotic therapy.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100555"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146173713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Therapeutic potentials of dietary phospholipids against neurological and metabolic disorders: A review 膳食磷脂对神经和代谢疾病的治疗潜力:综述
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-12 DOI: 10.1016/j.prenap.2026.100510
Innocent Uzochukwu Okagu, Rita Ngozi Aguchem, Chidera Peace Ogbu, Andy Ugunna Omeje
{"title":"Therapeutic potentials of dietary phospholipids against neurological and metabolic disorders: A review","authors":"Innocent Uzochukwu Okagu,&nbsp;Rita Ngozi Aguchem,&nbsp;Chidera Peace Ogbu,&nbsp;Andy Ugunna Omeje","doi":"10.1016/j.prenap.2026.100510","DOIUrl":"10.1016/j.prenap.2026.100510","url":null,"abstract":"<div><div>Phospholipids (PLs) are crucial membrane components and interact with membrane proteins and cellular receptors to mediate signal transduction and influence metabolic processes. Dietary phospholipids from natural origin, such as those from soybean, egg yolk, krill, squid, and others, are increasingly gaining scientific attention due to growing evidence of their health-enhancing potential. Notably, PLs having long-chain omega-3 polyunsaturated fatty acids (PUFA), especially docosahexaenoic acid (DHA)-containing PLs, have been shown to alleviate experimentally induced conditions such as neurological and metabolic disorders, including liver, kidney, and intestinal damage, heat/UV-radiation-induced stress, and aging. In elderly humans with depression and animal models of neurodegenerative disorders, PLs are reported to alleviate depression and anxiety and improve cognitive abilities. This review discusses the preparation and mechanisms of health promotion by PLs as reported in the scientific literature, mainly within the last two decades. Inhibition of inflammation, oxidative stress, apoptosis, and fat accumulation in tissues and prevention of gut mucosa dysbiosis were among the significant modes of action of PLs. Despite the interesting results reported from <em>in vitro</em> and <em>in vivo</em> studies, there is a lack of consensus on the quantity of PLs to be added to the diet or ingested for optimal health. More clinical studies are needed to clarify the benefits of dietary PLs in humans since most of the recent studies were conducted in rodents.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100510"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977353","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational investigation of Trigonelline (1-methylpyridinium-3-carboxylate) through DFT, docking and pharmacokinetic studies for Breast cancer treatment 葫芦巴碱(1-甲基吡啶-3-羧酸盐)治疗乳腺癌的DFT、对接和药代动力学研究计算研究
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-12 DOI: 10.1016/j.prenap.2026.100507
Swetha Murugesan , Azar Zochedh , Kaliraj Chandran , Mohana Priya , Sureba Sukumaran , Thimma Mohan Viswanathan , Anbarasu Krishnan , Asath Bahadur Sultan , Thandavarayan Kathiresan
{"title":"Computational investigation of Trigonelline (1-methylpyridinium-3-carboxylate) through DFT, docking and pharmacokinetic studies for Breast cancer treatment","authors":"Swetha Murugesan ,&nbsp;Azar Zochedh ,&nbsp;Kaliraj Chandran ,&nbsp;Mohana Priya ,&nbsp;Sureba Sukumaran ,&nbsp;Thimma Mohan Viswanathan ,&nbsp;Anbarasu Krishnan ,&nbsp;Asath Bahadur Sultan ,&nbsp;Thandavarayan Kathiresan","doi":"10.1016/j.prenap.2026.100507","DOIUrl":"10.1016/j.prenap.2026.100507","url":null,"abstract":"<div><div>Breast cancer remains a major global health challenge requiring novel, safe, and effective therapeutic agents. Trigonelline (1-Methylpyridinium-3-carboxylate), a naturally occurring bioactive compound, has gained growing attention for its potential anticancer properties. In this study, we systematically investigated the molecular characteristics and pharmacological profile of trigonelline using a suite of integrated computational methods, including density functional theory (DFT), molecular docking, and pharmacokinetic (ADMET) assessments. Trigonelline’s geometry was optimized at the B3LYP/6–311 + +G (d, p) level, and quantum descriptors such as HOMO-LUMO gap, molecular electrostatic potential, and Mulliken charge distribution were evaluated to elucidate its stability and reactive behavior. Docking analyses against breast cancer-relevant targets (AKT1, BCL2, BRCA1, Caspase6, GSK3β, PARP1) demonstrated favorable binding, with the strongest affinity observed for BCL2 (-6.3 kcal/mol), highlighting its potential modulatory activity. Pharmacokinetic evaluation through ADMET profiling and BOILED-Egg modeling indicated good gastrointestinal absorption and oral bioavailability, alongside minimal toxicity concerns with no predicted hERG inhibition. Overall, these integrative computational findings underscore trigonelline’s potential as a multitarget anticancer candidate and support its advancement to experimental validation in breast cancer research.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100507"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Biotransformed citrus extract counteracts oxidative stress in THP-1 macrophages and Caenorhabditis elegans via Nrf2/SKN-1 dependent mechanisms 生物转化柑橘提取物通过Nrf2/SKN-1依赖机制抵消THP-1巨噬细胞和秀丽隐杆线虫的氧化应激
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-13 DOI: 10.1016/j.prenap.2026.100501
Alice König , Georg Sandner , Gerald Klanert , Lisa Pühringer , Tina Karimian , Jonas Schurr , Kostas Syriopoulos , Rolf Tona , Julian Weghuber
{"title":"Biotransformed citrus extract counteracts oxidative stress in THP-1 macrophages and Caenorhabditis elegans via Nrf2/SKN-1 dependent mechanisms","authors":"Alice König ,&nbsp;Georg Sandner ,&nbsp;Gerald Klanert ,&nbsp;Lisa Pühringer ,&nbsp;Tina Karimian ,&nbsp;Jonas Schurr ,&nbsp;Kostas Syriopoulos ,&nbsp;Rolf Tona ,&nbsp;Julian Weghuber","doi":"10.1016/j.prenap.2026.100501","DOIUrl":"10.1016/j.prenap.2026.100501","url":null,"abstract":"<div><div>Evidence suggests that citrus flavonoids activate nuclear factor erythroid 2-related factor 2 (Nrf2) that regulates cellular defense against oxidative damage. The effects of citrus flavonoids on the homologous transcription factor skinhead-1 (SKN-1) in the nematode <em>Caenorhabditis elegans</em> are insufficiently studied. Here, we investigated the molecular mechanisms behind the biological activity of a biotransformed citrus extract (FermCAE) and related flavonoids in THP-1 macrophages and in <em>C. elegans</em>. FermCAE upregulated the expression of the Nrf2 target genes heme oxygenase 1 (<em>HMOX1</em>) and NAD(P)H-quinone oxidoreductase 1 (<em>NQO1</em>) in THP-1 macrophages. The formation of excessive reactive oxygen species (ROS) was reduced in stressed cells and nematodes. Transcriptome analysis further indicated that FermCAE modulates stress-response pathways in <em>C. elegans</em>, particularly mitochondrial energy metabolism, nucleotide biosynthesis and ribosome biosynthesis, correlating with improved worm motility and reduced ROS levels. Notably, FermCAE could counteract the paraquat-induced reduction in worm motility in wild-type worms but not in SKN-1 loss-of-function mutants. An elevated GCS-1P::GFP signal in transgenic nematodes further confirmed SKN-1 involvement. These findings suggest that FermCAE protects against oxidative stress by inducing Nrf2/SKN-1 and modulating energy and metabolic pathways to enhance stress resilience.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100501"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In-silico molecular docking of berberine HCl and gallic acid: A multi-targeted approach for diabetic nephropathy 小檗碱HCl和没食子酸的硅分子对接:糖尿病肾病的多靶点治疗方法
Pharmacological Research - Natural Products Pub Date : 2026-03-01 Epub Date: 2026-01-11 DOI: 10.1016/j.prenap.2026.100502
P. Roshan Ali , Gottimukkala Rakshitha , V.V. Rajesham , Kavirayani Naga Lakshmi Shivani , Rajinikanth Sagapola , S. Sravanthi
{"title":"In-silico molecular docking of berberine HCl and gallic acid: A multi-targeted approach for diabetic nephropathy","authors":"P. Roshan Ali ,&nbsp;Gottimukkala Rakshitha ,&nbsp;V.V. Rajesham ,&nbsp;Kavirayani Naga Lakshmi Shivani ,&nbsp;Rajinikanth Sagapola ,&nbsp;S. Sravanthi","doi":"10.1016/j.prenap.2026.100502","DOIUrl":"10.1016/j.prenap.2026.100502","url":null,"abstract":"<div><div>Diabetic nephropathy (DN), a major contributor to end-stage renal disease, demands therapeutic approaches that can address its complex and multi-pathway progression. This study evaluates the synergistic renoprotective potential of Gallic Acid and berberine hydrochloride using a multi-target <em>in-silico</em> strategy aimed at providing a more comprehensive intervention against DN. Molecular docking revealed strong interactions of both compounds with several DN-related proteins, including human pancreatic alpha-amylase (1B2Y), GSK-3β (1UV5), RXR-α/PPAR-γ (1FM6), DPP-IV (3BJM), ERK2 (4IZ5), PPAR-γ (5U5L), maltase-glucoamylase (2QMJ), GFPT1 (2V4M), insulin receptor kinase (1GAG), 11β-HSD1 (3CH6), and AKT1 (3O96). Berberine HCl showed strong affinity for TGF-β (-11.4 kcal/mol) and PPAR-γ (-8.5 kcal/mol), suggesting effects on fibrotic modulation and improved insulin response. Gallic Acid demonstrated considerable binding to NF-κB (-9.0 kcal/mol) and aldose reductase (-6.6 kcal/mol), indicating its potential to reduce inflammatory activity and oxidative stress. Together, these findings highlight the ability of the two compounds to influence multiple pathological mechanisms, including inflammation, oxidative injury, fibrotic processes, and glucose dysregulation. Pharmacokinetic evaluation indicated favourable drug-likeness, minimal predicted hepatotoxicity, and compatibility for combined oral delivery. Comparative analysis further suggested that this dual-compound approach may offer greater predicted therapeutic benefit than standard DN therapies such as ACE inhibitors. These results support the development of this combination as a promising multi-mechanistic strategy for DN and provide a foundation for future <em>in-vitro</em> and <em>in-vivo</em> validation.</div></div>","PeriodicalId":101014,"journal":{"name":"Pharmacological Research - Natural Products","volume":"10 ","pages":"Article 100502"},"PeriodicalIF":0.0,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145977484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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