Saudi Pharmaceutical Journal最新文献

{"title":"Prevalence and factors associated with potentially inappropriate medications in elderly stroke patients: A comparison of Beers 2019 and 2023 criteria.","authors":"Xiaofang Tan, Xiaoqun Lv, Weigen Xiong, Yujuan Liu, Ning Zhang","doi":"10.1007/s44446-025-00029-z","DOIUrl":"10.1007/s44446-025-00029-z","url":null,"abstract":"<p><strong>Background: </strong>Polypharmacy is widespread among older adults with ischemic stroke (IS), which may increase the prevalence of potentially inappropriate medications (PIMs). This study aimed to determine the prevalence and factors associated with PIMs in hospitalized IS patients using the 2019 and 2023 Beers criteria.</p><p><strong>Method: </strong>We conducted a cross-sectional study by extracting electronic medical records of hospitalized elderly IS patients (aged ≥ 65 years) at Jinshan Hospital of Fudan University from January to December 2021. PIMs were identified based on the 2019 and 2023 Beers criteria. The coherence of the two criteria was evaluated via the kappa test. Poisson regression was performed to identify factors associated with PIM use.</p><p><strong>Results: </strong>A total of 559 elderly IS patients were included in the study. According to the 2023 Beers criteria, 43.29% of patients used at least one PIM, compared with 38.82% based on the 2019 Beers criteria. The three most frequently identified PIM classes in both versions were antipsychotics, diuretics, and antidepressants. The kappa value was 0.908 (P < 0.001), indicating strong coherence between the two criteria. Female sex, a higher number of prescribed medications, and longer hospital stays were significantly associated with increased PIM use. Across both sets of criteria, the number of prescribed medications was identified as the strongest factor associated with PIM use.</p><p><strong>Conclusion: </strong>The overall prevalence of PIMs was slightly higher according to the 2023 Beers criteria than the 2019 version. PIM use was more prevalent among older female IS inpatients with excessive polypharmacy and hospital stays of 21 days or longer.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"27"},"PeriodicalIF":3.0,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12246315/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144602055","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Clinical features and mortality risk in Acute Ischemic Stroke with COVID-19: a multicenter-based comparative analysis of elderly and younger populations in Saudi Arabia.","authors":"Daniyah A Almarghalani, Mohammad S Alzahrani, Faisal F Alamri, Alqassem Y Hakami, Ahmed I Fathelrahman","doi":"10.1007/s44446-025-00030-6","DOIUrl":"10.1007/s44446-025-00030-6","url":null,"abstract":"<p><p>Ischemic stroke, a major cause of morbidity and mortality in elderly individuals, has increased with coronavirus disease 2019 (COVID-19). This study compared the demographic and clinical features of ischemic stroke patients with COVID-19 aged < 65 years and those aged ≥ 65 years and focused on the impact of comorbidities on mortality. A total of 111 ischemic stroke patients with COVID-19 were investigated. The participants were divided into two age groups: those < 65 years and those ≥ 65 years. Demographic and clinical data were analyzed, and outcomes were compared between age groups. Multivariate logistic regression analysis was used to determine the key factors associated with mortality. Most patients were male (62.2%), with a greater proportion of patients aged ≥ 65 years (70.6% vs. 48.9%, p = 0.021). Hypertension (67.6%), diabetes mellitus (62.2%), and dyslipidemia (34.2%) were prevalent, with dyslipidemia being more common in those aged ≥ 65 years (42.7% vs. 20.9%, p = 0.019). Overall mortality was 23.4%, with no significant difference according to age group (p = 0.341). Multivariate analysis revealed that a 5-year increase in age was a significant predictor of mortality, with an aOR of 1.43 (95% CI: 1.11-1.85), p = 0.006. Males were associated with lower odds of mortality, with an aOR of 0.19 (0.04-0.81), p = 0.025. Dementia and pneumonia were significant predictors of mortality, with aORs of 15.34 (95% CI: 2.72-86.59), p = 0.002 and 11.92 (95% CI: 2.43-58.43), p = 0.002, respectively. These findings highlight age, sex, and specific comorbidities as critical determinants of mortality in this population, emphasizing the need for tailored interventions to address respiratory and cognitive complications alongside traditional risk factors.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"25"},"PeriodicalIF":3.0,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12240910/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144592795","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Mechanistic Physiologically Based Pharmacokinetic (PBPK) modeling approach for fexofenadine: predictive pharmacokinetic insights in humans.","authors":"Maryam Batool, Ammara Zamir, Hussain Alqhtani, Hamid Saeed, Muhammad Fawad Rasool","doi":"10.1007/s44446-025-00024-4","DOIUrl":"10.1007/s44446-025-00024-4","url":null,"abstract":"<p><p>The physiologically based pharmacokinetic (PBPK) modeling is an in-silico technique that determines drug pharmacokinetics (PK) by considering blood circulation and tissue composition within the body. Fexofenadine is an H₁ receptor antagonist drug recommended for treating seasonal allergic rhinitis and chronic idiopathic urticaria. This study aimed to build a PBPK model of fexofenadine to predict its systemic exposure in healthy, diseased, and pediatric populations. The modeling process commenced with a meticulous literature review to collect pertinent PK data on fexofenadine, which was then consolidated into the PK-Sim simulator to develop a drug-specific model in the healthy population. The model was then extrapolated to patients with chronic kidney disease (CKD) and pediatrics by employing disease and age-related physiological variations. Visual predictive checks were executed to substantiate the model's accuracy, along with the computation of observed-to-predicted ratios (R_Obs/Pre), average fold error (AFE), and absolute average fold error (AAFE). The developed PBPK model successfully predicted fexofenadine's PK with AFE values of 0.98, 0.58, and 1.21 for CL/F in healthy, diseased, and pediatric populations, which were confined within a two-fold error range. Furthermore, box-and-whisker plots were generated to critically analyze drug concentration at varying stages of CKD. The presented model offers indispensable insights that may assist clinicians in determining dosing strategies in patients with kidney disease.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"24"},"PeriodicalIF":3.0,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12240918/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144592794","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Towards standardized skin testing for drug-induced allergic reactions.","authors":"Moneerah AlGassim, Fatimah Alawami, Ghalia H Bakhsh, Samia Al-Shouli, Nada K Alhumaid, Abdullah A Alshehri, Fahad A Almughem, Yahya M K Tawfik, Rawan Fitaihi, Nasser D Aljohani, Abdullah O Alshehry, Essam A Tawfik","doi":"10.1007/s44446-025-00031-5","DOIUrl":"10.1007/s44446-025-00031-5","url":null,"abstract":"<p><p>Standardization of skin tests is essential for detecting allergen sensitization, confirming diagnoses, and guiding treatment of allergen-induced conditions. The rise in drug-induced reactions presents a challenge to healthcare practitioners, as incomplete or inaccurate drug allergy histories can compromise patient safety and result in medication errors. Drug hypersensitivity reactions (DHR) are akin to allergic responses, triggered by either the active ingredient or excipients in a drug. Distinguishing between a drug allergic reaction and a predictable adverse drug reaction (ADR) is vital in clinical practice. Cutaneous testing, a common diagnostic modality, uses non-irritant drug concentrations, tested and validated for key drug classes. This article collects up-to-date concentrations, serving as a reference for healthcare practitioners. These concentrations vary but are generally prepared by dissolving the commercial form of the drug's tablet or capsule content in normal saline, white petrolatum, or sterile water for irrigation. However, the lack of data and standardized protocols on optimal non-irritant drug concentrations for oral dosage forms has led to variability in these tests' sensitivity, specificity, and performance.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"26"},"PeriodicalIF":3.0,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12240923/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144592723","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Engineering stable Amlodipine suspensions for flexible compounding at King Khaled University Hospital.","authors":"Ehab Elzayat, Hadyah F Alotaibi, Mohamed H Al-Agamy, Lama A Alharabi, Mohammed R Alhuzani","doi":"10.1007/s44446-025-00028-0","DOIUrl":"10.1007/s44446-025-00028-0","url":null,"abstract":"<p><p>Extemporaneous liquid formulations are crucial for patients unable to swallow solid dosage forms. While the United States Pharmacopeia (USP) recommends a 3-month beyond-use date for extemporaneous Amlodipine suspensions, uncertainties persist regarding the impact of active pharmaceutical ingredient (API) source variability, the confirmation of extended in-use stability, and the practical challenges of adapting formulations to local market raw material availability. This study aimed to address these gaps by investigating the physicochemical and microbiological stability of extemporaneous Amlodipine suspensions prepared from different API sources and stored under simulated in-use and closed conditions for 3 months. Eight formulations were prepared using different dosage forms (tablets or capsules), manufacturers (brand or generic), strengths (5 mg or 10 mg), and storage conditions. Physical stability was assessed via organoleptic properties and pH measurements, chemical stability via a validated ultra-performance liquid chromatography-ultraviolet method, and microbiological stability through total aerobic microbial count and total yeast and mold count. All formulations demonstrated stability over 3 months at 5°C, with drug content maintained (mean 103.94% ± 1.79 SD, range 101.79-107%) of the initial concentration and no microbial growth detected, even under in-use conditions. No significant differences were observed between tablet- and capsule-based preparations. These findings confirm the United States Pharmacopeia's 3-month beyond-use date recommendation and highlight the potential for more flexible preparation methods, including alternatives required by local market shortages. Our findings also support a 3-month in-use stability, which could improve patient convenience, reduce medication waste, and provide a more sustainable compounding approach at King Khaled University Hospital.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"23"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12238434/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585475","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile indazole-endowed thiadiazole hybrid derivatives as antibacterial, anti-diabetic and thymidine phosphorylase inhibitors: An insight to experimental, in-vitro biological potential and computational approaches.","authors":"Sabeen Arshad, Aneela Maalik, Wajid Rehman, Yousaf Khan, Mohammed M Alanazi, Hina Sarfraz, Liaqat Rasheed","doi":"10.1007/s44446-025-00003-9","DOIUrl":"10.1007/s44446-025-00003-9","url":null,"abstract":"<p><p>In this study, a series of newly synthesized indazole-based thiadiazole hybrid derivatives (1-13) were successfully synthesized from indazole-based thiosemicarbazides starting from the 5-methyl-1H-indazole-3-carboxylic acid. The structure of the synthesized compounds were confirmed through different spectroscopic techniques i.e. FT-IR, ¹HNMR, ¹³CNMR and HRMS. Furthermore, the biological potency of the synthesized indazole based thiadiazole scaffolds were assessed through in-vitro screening against thymidine phosphorylase and α-glucosidase enzymes. The biological potential of the synthesized derivatives was found to be influenced by the size, nature and position of substituents on the hybrid scaffold. Some derivatives displayed significant inhibitory activity, with some exhibiting superior potency compared to standard reference drugs. Moreover, the inhibitory potential of the derivatives were compared with standard 7-Deazaxanthine (7DX) and acarbose. Notably, derivatives 1, 2, 3, 5, 7, and 8 demonstrated remarkable inhibitory activity against thymidine phosphorylase and α-glucosidase, respectively. In addition, based on docking studies, the synthesized indazole-based thiadiazole scaffolds showed good binding interactions with different amino acids. Comparing the analogs' binding affinities and molecular interactions with standard reference drugs revealed favorable mechanisms. Similarly, an ADMET analysis was performed on the synthesized derivatives in order to predict their pharmacokinetics and drug-like characteristics. Using ADMET profiler, it was determined that the derivatives possessed drug-like properties. As a result of this study, indazole based thiadiazole hybrid derivatives have been designed, synthesized, and biologically evaluated as potent dual inhibitors of thymidine phosphorylase and α-glucosidase. These scaffolds display significant inhibitory potential, which were further analysed by docking and ADMET studies, emphasizing their potential as potent compounds for the development of new therapeutic agents that target these enzymes.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"20"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12238446/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excipients in pharmaceuticals: mechanisms of hypersensitivity and the role of global pharmacovigilance.","authors":"Ruba Malkawi, Lora Altahrawi","doi":"10.1007/s44446-025-00004-8","DOIUrl":"10.1007/s44446-025-00004-8","url":null,"abstract":"<p><p>Excipients are important inactive components in drug formulations that ensure stability, bioavailability, and patient compliance. However, emerging evidence suggests that certain excipients, once considered inert, can cause hypersensitivity reactions in certain individuals. Such reactions include mild erythema due to systemic anaphylaxis and create clinical challenges that are difficult to handle. This review presents a systematic review of the existing literature on excipient hypersensitivity, with specific attention paid to commonly implicated excipients such as polyethylene glycol (PEG), parabens, and tartrazine. Hypersensitivity mechanisms (immune-mediated [IgE, T-cell] and non-immune) are discussed, along with their clinical features and diagnostic challenges. In addition, geographic variations in reporting are discussed, which in turn focus on the role of pharmacovigilance in the reduction of risk. Geographic variations in excipient hypersensitivity reporting are also discussed, highlighting disparities in pharmacovigilance efforts across different regions. This review also discusses recent work, regulatory issues, and desensitization protocols for the control of hypersensitivity reactions. Persistent surveillance and individual strategies are needed to enhance patient safety in the context of excipient-induced hypersensitivity.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"18"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12237841/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polyphenolic profile, hepatoprotective evaluation, and molecular docking study of three palm tree species (Family Arecaceae).","authors":"Fadila M Hamed, Heba E Elsayed, Mohamed S Mady, Merhan E Ali, Asmaa A Ahmed, Sabah H Elgayed, Doaa Abouelenein, Giovanni Caprioli, Yara E Mansour, Ahmed M Mustafa, Elsayed K El-Sayed, Fatma A Moharram","doi":"10.1007/s44446-025-00017-3","DOIUrl":"10.1007/s44446-025-00017-3","url":null,"abstract":"<p><p>Arecaceae species are renowned in traditional medicine for treating inflammation and liver disorders. Herein, we aimed to identify the phenolic constituents and the hepatoprotective potential of the aqueous methanol extract (AME) of Aiphanes eggersii, Carpoxylon macrospermum, and Jubaeopsis caffra leaves, in a drug-induced liver injury in vivo model. The AMEs are considered safe until the maximum tested dose (5 g/kg). The two selected screening doses, 500 and 1000 mg/kg, displayed antioxidant activity with significant (P < 0.05) decline in the liver/body weight ratios (19.1-29.7%), liver enzymes (25.9-63.4%), and malondialdehyde (39.3-63.8%), while increasing reduced glutathione (2.1-3.2 folds) and superoxide dismutase (2.2-3.1 folds). Moreover, they demonstrated a significant anti-inflammatory effect (P < 0.05) with decline in NF-_KB p65 (32.7-64.5%), tumor necrosis factor-alpha (24.9-64.4%), and interleukin-1β (18.7-64.2%). Ultimately, significant (P < 0.05) antiapoptotic effects from the declined BAX (31.8-65.6%) and caspase-3 (23-69%), while increasing Bcl2 (2.7-5.7 folds). Ultimately, the histopathological investigation showed obvious hepatoprotective efficacy. The HPLC-MS/MS profiling revealed high phenolic content. As key phenolic attributes, chlorogenic acid is major in C. macrospermum and J. caffra, while vanillic in A. eggersii. Rutin is the principal flavonol in the three extracts (365.852-57970.205 μg/Kg), followed by hyperoside (62.764-7379.297 μg/Kg) and hesperidin (1225.976-1575.550 μg/Kg). The docking results show that rutin and hesperidin achieved the best fitting to SOD-1, with binding scores of -8.24 and -8.36 kcal/mol, while -8.0671 and -7.1735 kcal/mol with caspase-3, respectively with stable conformations revealed by 100 ns MD. In all, the investigated species exert significant hepatoprotective activity, at least partly, to their constitutive flavonoids and phenolic acids. However, further clinical investigation is still needed.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"21"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12238460/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of the impact of Roclaglamide on MDA-MB-231 human breast adenocarcinoma cells by cell culture and molecular approaches.","authors":"Ruaa Sandakli, Ismail Saadoun, Ban Al-Joubori, Muhammad Nasir Khan Khattak","doi":"10.1007/s44446-025-00023-5","DOIUrl":"10.1007/s44446-025-00023-5","url":null,"abstract":"<p><p>1H - 2,3,3a,8b-tetrahydrocyclopenta[b]benzofuran, known as Rocaglamide (RocA) has gained recognition for its potential as a plant-derived therapeutic agent in cancer treatment. This study evaluates the impact of RocA on MDA-MB-231 human breast adenocarcinoma cells. Rocaglamide's effect was comprehensively evaluated through cell culture and molecular approaches with a series of experimental procedures. Cell viability was assessed using the MTT assay which determined the compound's cytotoxic effects. Following this, apoptosis induction in cancer cells was examined through Annexin V-FITC staining and flow cytometric analysis, providing insight into Rocaglamide's apoptotic mechanism of action. Additionally, the proliferation of cancer cells was evaluated by Propidium Iodide (PI) staining, elucidating Rocaglamide's antiproliferative effects on breast cancer cells. Furthermore, protein expression levels were analyzed using the Human XL Oncology Array Kit, shedding light on Rocaglamide's molecular targets and effect on various signaling pathways as demonstrated by how rocaglamide particularly attenuate the activity of proteins crucial for angiogenesis and tumor progression. MTT assay revealed a time-dependent decrease in cell viability. When treating MDA-MB-231 breast cancer cells with increasing concentrations of RocA, significant morphological changes were observed. Wound healing assay to evaluate the impact of RocA on cell migration indicated the induction of slight apoptosis in breast cancer cells. Flow cytometry-based apoptosis assay revealed that the total cell death in treated cells reached around 15%, compared to 7.9% in the untreated group. The expression of key oncogenic proteins after treatment of MDA-MB-231 cells with RocA indicated a noticeable reduction of VEGFA, AXL, and PAI-1 when compared to the untreated control. However, SNAIL1 and Endoglin increased significantly relative to untreated controls. Collectively, the findings demonstrate Rocaglamide's potential as a therapeutic agent for breast cancer and offer valuable insights into its mechanisms of action.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"22"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12238422/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585476","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring chemical constituents and anti-inflammatory mechanisms of Semiaquilegiae Radix via an integrated strategy combining UHPLC-Q-TOF-MS analysis, network pharmacology and molecular docking.","authors":"Gengyi Shang, Xun Gao, Rong Guo, Ying Zhang, Chenfeng Zhang, Yun Shi, Kunming Qin","doi":"10.1007/s44446-025-00012-8","DOIUrl":"10.1007/s44446-025-00012-8","url":null,"abstract":"<p><p>Semiaquilegiae Radix demonstrates significant anti-inflammatory potential. However, comprehensive investigations into its anti-inflammatory effects remain sparse. This study seeks to systematically explore the chemical composition of Semiaquilegiae Radix and its underlying anti-inflammatory mechanisms utilizing Ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS), network pharmacology, and molecular docking techniques. Initially, the chemical constituents of Semiaquilegiae Radix were identified and characterized via UHPLC-Q-TOF-MS/MS. Subsequently, the relevant targets were predicted and screened through databases such as PharmMapper and SwissTargetPrediction, in conjunction with protein-protein interaction (PPI) network analysis. Next, Gene Ontology (GO) and Kyoto Encyclopaedia of Genes and Genome (KEGG) enrichment analyses were performed using the Metascape platform. Eventually, molecular docking was carried out via AutoDock Vina and visualized results with PyMOL. From Semiaquilegiae Radix, 19 active compounds were identified, 18 showing activity against inflammation-related targets. 510 drug targets were identified, 188 of which intersected with inflammation-related targets and PPI network analysis pinpointed six core potential targets. These overlapping targets are involved in several critical signaling pathways, including the AGE-RAGE signaling pathway in diabetic complications and pathways related to lipid metabolism and atherosclerosis. Molecular docking showed the primary seven active compounds can effectively bind to key targets. This study elucidates the chemical constituents of Semiaquilegiae Radix and highlights its multi-compound, multi-target, and multi-pathway mechanisms of action against inflammation. This research method provides a robust theoretical foundation for further experimental validation and the development of novel anti-inflammatory therapies.</p>","PeriodicalId":49257,"journal":{"name":"Saudi Pharmaceutical Journal","volume":"33 4","pages":"19"},"PeriodicalIF":3.0,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12237846/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144585399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}