Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.004
Zhang Shuyi, Jiang Tao, Xu Jiatuo
Traditional Chinese medicine (TCM) auscultation has a long history, and with advancements in equipment and analytical methods, the quantitative analysis of auscultation parameters has determined. However, the complexity and diversity of auscultation, along with variations in devices, analytical methods, and applications, bring challenges to its standardization and deeper application. This review presents the advancements in auscultation equipment and systems, auscultation characteristic parameters, and their application in the diagnosis of pulmonary diseases and syndromes over the past 10 years, while also exploring the progress and challenges of current digital research of auscultation. This review also proposes the establishment of standardized protocols for the collection and analysis of auscultation data, the incorporation of advanced artificial intelligence (AI) auscultation analysis methods, and an exploration of the diagnostic utility of auscultatory features in pulmonary diseases and syndromes, so as to provide more precise decision support for intelligent diagnosis of pulmonary diseases and syndromes
{"title":"Research progress in digital auscultation: equipment and systems, characteristic parameters, and their application in diagnosis of pulmonary diseases and syndromes","authors":"Zhang Shuyi, Jiang Tao, Xu Jiatuo","doi":"10.1016/j.dcmed.2025.03.004","DOIUrl":"10.1016/j.dcmed.2025.03.004","url":null,"abstract":"<div><div>Traditional Chinese medicine (TCM) auscultation has a long history, and with advancements in equipment and analytical methods, the quantitative analysis of auscultation parameters has determined. However, the complexity and diversity of auscultation, along with variations in devices, analytical methods, and applications, bring challenges to its standardization and deeper application. This review presents the advancements in auscultation equipment and systems, auscultation characteristic parameters, and their application in the diagnosis of pulmonary diseases and syndromes over the past 10 years, while also exploring the progress and challenges of current digital research of auscultation. This review also proposes the establishment of standardized protocols for the collection and analysis of auscultation data, the incorporation of advanced artificial intelligence (AI) auscultation analysis methods, and an exploration of the diagnostic utility of auscultatory features in pulmonary diseases and syndromes, so as to provide more precise decision support for intelligent diagnosis of pulmonary diseases and syndromes</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 20-27"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936098","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}
Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.003
Abbas Mohammadi , Sheida Shokohyar
Cardiovascular diseases are the leading cause of death, requiring innovative approaches for prevention, diagnosis, and treatment. Personalized medicine customizes interventions according to individual characteristics, with artificial intelligence (AI) playing a key role in analyzing complex data to improve diagnostic accuracy, predict outcomes, and optimize therapies. AI can identify patterns in imaging and biomarkers, facilitating the earlier detection of medical conditions. Wearable devices and health applications facilitate continuous monitoring and personalized care. Emerging fields such as digital Chinese medicine offer additional perspectives by integrating traditional diagnostic principles with modern digital tools, contributing to holistic and individualized cardiovascular care. This study examines the advancements and challenges in personalized cardiovascular medicine, highlighting the need to address issues such as data privacy, algorithmic bias, and accessibility to promote the equitable application of personalized medicine.
{"title":"Artificial intelligence in personalized cardiology treatment","authors":"Abbas Mohammadi , Sheida Shokohyar","doi":"10.1016/j.dcmed.2025.03.003","DOIUrl":"10.1016/j.dcmed.2025.03.003","url":null,"abstract":"<div><div>Cardiovascular diseases are the leading cause of death, requiring innovative approaches for prevention, diagnosis, and treatment. Personalized medicine customizes interventions according to individual characteristics, with artificial intelligence (AI) playing a key role in analyzing complex data to improve diagnostic accuracy, predict outcomes, and optimize therapies. AI can identify patterns in imaging and biomarkers, facilitating the earlier detection of medical conditions. Wearable devices and health applications facilitate continuous monitoring and personalized care. Emerging fields such as digital Chinese medicine offer additional perspectives by integrating traditional diagnostic principles with modern digital tools, contributing to holistic and individualized cardiovascular care. This study examines the advancements and challenges in personalized cardiovascular medicine, highlighting the need to address issues such as data privacy, algorithmic bias, and accessibility to promote the equitable application of personalized medicine.</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 28-35"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936099","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}
To improve the accuracy and professionalism of question-answering (QA) model in traditional Chinese medicine (TCM) lung cancer by integrating large language models with structured knowledge graphs using the knowledge graph (KG) to text-enhanced retrieval-augmented generation (KG2TRAG) method.
Methods
The TCM lung cancer model (TCMLCM) was constructed by fine-tuning ChatGLM2-6B on the specialized datasets Tianchi TCM, HuangDi, and ShenNong-TCM-Dataset, as well as a TCM lung cancer KG. The KG2TRAG method was applied to enhance the knowledge retrieval, which can convert KG triples into natural language text via ChatGPT-aided linearization, leveraging large language models (LLMs) for context-aware reasoning. For a comprehensive comparison, MedicalGPT, HuatuoGPT, and BenTsao were selected as the baseline models. Performance was evaluated using bilingual evaluation understudy (BLEU), recall-oriented understudy for gisting evaluation (ROUGE), accuracy, and the domain-specific TCM-LCEval metrics, with validation from TCM oncology experts assessing answer accuracy, professionalism, and usability.
Results
The TCMLCM model achieved the optimal performance across all metrics, including a BLEU score of 32.15%, ROUGE-L of 59.08%, and an accuracy rate of 79.68%. Notably, in the TCM-LCEval assessment specific to the field of TCM, its performance was 3% − 12% higher than that of the baseline model. Expert evaluations highlighted superior performance in accuracy and professionalism.
Conclusion
TCMLCM can provide an innovative solution for TCM lung cancer QA, demonstrating the feasibility of integrating structured KGs with LLMs. This work advances intelligent TCM healthcare tools and lays a foundation for future AI-driven applications in traditional medicine.
{"title":"TCMLCM: an intelligent question-answering model for traditional Chinese medicine lung cancer based on the KG2TRAG method","authors":"Zhou Chunfang , Gong Qingyue , Zhan Wendong , Zhu Jinyang , Luan Huidan","doi":"10.1016/j.dcmed.2025.03.011","DOIUrl":"10.1016/j.dcmed.2025.03.011","url":null,"abstract":"<div><h3>Objective</h3><div>To improve the accuracy and professionalism of question-answering (QA) model in traditional Chinese medicine (TCM) lung cancer by integrating large language models with structured knowledge graphs using the knowledge graph (KG) to text-enhanced retrieval-augmented generation (KG2TRAG) method.</div></div><div><h3>Methods</h3><div>The TCM lung cancer model (TCMLCM) was constructed by fine-tuning ChatGLM2-6B on the specialized datasets Tianchi TCM, HuangDi, and ShenNong-TCM-Dataset, as well as a TCM lung cancer KG. The KG2TRAG method was applied to enhance the knowledge retrieval, which can convert KG triples into natural language text via ChatGPT-aided linearization, leveraging large language models (LLMs) for context-aware reasoning. For a comprehensive comparison, MedicalGPT, HuatuoGPT, and BenTsao were selected as the baseline models. Performance was evaluated using bilingual evaluation understudy (BLEU), recall-oriented understudy for gisting evaluation (ROUGE), accuracy, and the domain-specific TCM-LCEval metrics, with validation from TCM oncology experts assessing answer accuracy, professionalism, and usability.</div></div><div><h3>Results</h3><div>The TCMLCM model achieved the optimal performance across all metrics, including a BLEU score of 32.15%, ROUGE-L of 59.08%, and an accuracy rate of 79.68%. Notably, in the TCM-LCEval assessment specific to the field of TCM, its performance was 3% − 12% higher than that of the baseline model. Expert evaluations highlighted superior performance in accuracy and professionalism.</div></div><div><h3>Conclusion</h3><div>TCMLCM can provide an innovative solution for TCM lung cancer QA, demonstrating the feasibility of integrating structured KGs with LLMs. This work advances intelligent TCM healthcare tools and lays a foundation for future AI-driven applications in traditional medicine.</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 36-45"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936100","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}
Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.010
Xu Hao , Zhu Xu , Li Bo , Liu Xiaodan , Pan Xihui , Deng Changqing
<div><h3>Objective</h3><div>To explore the clinical characteristics and methods for syndrome differentiation prediction, as well as to construct a predictive model for Qi deficiency and blood stasis syndrome in patients with acute ischemic stroke (AIS).</div></div><div><h3>Methods</h3><div>This study employed a retrospective case-control design to analyze patients with AIS who received inpatient treatment at the Neurology Department of The First Hospital of Hunan University of Chinese Medicine from January 1, 2013 to December 31, 2022. AIS patients meeting the diagnostic criteria for Qi deficiency and blood stasis syndrome were stratified into case group, while those without Qi deficiency and blood stasis syndrome were stratified into control group. The demographic characteristics (age and gender), clinical parameters [time from onset to admission, National Institutes of Health Stroke Scale (NIHSS) score, and blood pressure], past medical history, traditional Chinese medicine (TCM) diagnostic characteristics (tongue and pulse), neurological symptoms and signs, imaging findings [magnetic resonance imaging-diffusion weighted imaging (MRI-DWI)], and biochemical indicators of the two groups were collected and compared. The indicators with statistical difference (<em>P</em> < 0.05) in univariate analysis were included in multivariate logistic regression analysis to evaluate their predictive value for the diagnosis of Qi deficiency and blood stasis syndrome, and the predictive model was constructed by receiver operating characteristic (ROC) curve analysis.</div></div><div><h3>Results</h3><div>The study included 1 035 AIS patients, with 404 cases in case group and 631 cases in control group. Compared with control group, patients in case group were significantly older, had extended onset-to-admission time, lower diastolic blood pressure, and lower NIHSS scores (<em>P</em> < 0.05). Case group showed lower incidence of hypertension history (<em>P</em> < 0.05). Regarding tongue and pulse characteristics, pale and dark tongue colors, white tongue coating, fine pulse, astringent pulse, and sinking pulse were more common in case group. Imaging examinations demonstrated higher proportions of centrum semiovale infarction, cerebral atrophy, and vertebral artery stenosis in case group (<em>P</em> < 0.05). Among biochemical indicators, case group showed higher proportions of elevated fasting blood glucose and glycated hemoglobin (HbA1c), while lower proportions of elevated white blood cell count, reduced hemoglobin, and reduced high-density lipoprotein cholesterol (HDL-C) (<em>P</em> < 0.05). Multivariate logistic regression analysis identified significant predictors for Qi deficiency and blood stasis syndrome including: fine pulse [odds ratio (OR) = 4.38], astringent pulse (OR = 3.67), superficial sensory abnormalities (OR = 1.86), centrum semiovale infarction (OR = 1.57), cerebral atrophy (OR = 1.55), vertebral artery stenosis (OR = 1.62), and elev
{"title":"Analysis of clinical characteristics and diagnostic prediction of Qi deficiency and blood stasis syndrome in acute ischemic stroke","authors":"Xu Hao , Zhu Xu , Li Bo , Liu Xiaodan , Pan Xihui , Deng Changqing","doi":"10.1016/j.dcmed.2025.03.010","DOIUrl":"10.1016/j.dcmed.2025.03.010","url":null,"abstract":"<div><h3>Objective</h3><div>To explore the clinical characteristics and methods for syndrome differentiation prediction, as well as to construct a predictive model for Qi deficiency and blood stasis syndrome in patients with acute ischemic stroke (AIS).</div></div><div><h3>Methods</h3><div>This study employed a retrospective case-control design to analyze patients with AIS who received inpatient treatment at the Neurology Department of The First Hospital of Hunan University of Chinese Medicine from January 1, 2013 to December 31, 2022. AIS patients meeting the diagnostic criteria for Qi deficiency and blood stasis syndrome were stratified into case group, while those without Qi deficiency and blood stasis syndrome were stratified into control group. The demographic characteristics (age and gender), clinical parameters [time from onset to admission, National Institutes of Health Stroke Scale (NIHSS) score, and blood pressure], past medical history, traditional Chinese medicine (TCM) diagnostic characteristics (tongue and pulse), neurological symptoms and signs, imaging findings [magnetic resonance imaging-diffusion weighted imaging (MRI-DWI)], and biochemical indicators of the two groups were collected and compared. The indicators with statistical difference (<em>P</em> < 0.05) in univariate analysis were included in multivariate logistic regression analysis to evaluate their predictive value for the diagnosis of Qi deficiency and blood stasis syndrome, and the predictive model was constructed by receiver operating characteristic (ROC) curve analysis.</div></div><div><h3>Results</h3><div>The study included 1 035 AIS patients, with 404 cases in case group and 631 cases in control group. Compared with control group, patients in case group were significantly older, had extended onset-to-admission time, lower diastolic blood pressure, and lower NIHSS scores (<em>P</em> < 0.05). Case group showed lower incidence of hypertension history (<em>P</em> < 0.05). Regarding tongue and pulse characteristics, pale and dark tongue colors, white tongue coating, fine pulse, astringent pulse, and sinking pulse were more common in case group. Imaging examinations demonstrated higher proportions of centrum semiovale infarction, cerebral atrophy, and vertebral artery stenosis in case group (<em>P</em> < 0.05). Among biochemical indicators, case group showed higher proportions of elevated fasting blood glucose and glycated hemoglobin (HbA1c), while lower proportions of elevated white blood cell count, reduced hemoglobin, and reduced high-density lipoprotein cholesterol (HDL-C) (<em>P</em> < 0.05). Multivariate logistic regression analysis identified significant predictors for Qi deficiency and blood stasis syndrome including: fine pulse [odds ratio (OR) = 4.38], astringent pulse (OR = 3.67), superficial sensory abnormalities (OR = 1.86), centrum semiovale infarction (OR = 1.57), cerebral atrophy (OR = 1.55), vertebral artery stenosis (OR = 1.62), and elev","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 111-122"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936232","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}
Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.002
Qi Wang
Digitization is the inevitable path for the natural development of traditional Chinese medicine (TCM) in the context of the Fourth Industrial Revolution. The goal of TCM digitization is to generate intelligence from numbers. Originating from the reasoning paradigm of Xiangshu (象数, image-number) or phenotype-numerology thinking, TCM came with a deep correlation of clinical observations with digits and laid a strong theoretical basis for digitization. The digitization of TCM should start from the clinical aspect, solve the problem of electronic medical records, achieve standardization and informatization, and on this basis, form a TCM knowledge base through knowledge-building. This process depends on the combined efforts of multiple disciplines such as medicine, mathematics, and engineering to achieve the digitization and intelligent transformation of TCM. This era calls for TCM to break down barriers, embrace opportunities, and move towards digitization. However, during the transformation, it should maintain its essence, avoid simplistic conversions, be guided by scientific value, leverage cutting-edge technologies, and enhance the depth and breadth of the interpretation of TCM connotations. The digitization of TCM will also improve its service capabilities, create an innovative digitally-intelligent TCM service platform, and contribute to the development of “Healthy China” initiatives with wisdom and solutions.
{"title":"From digits towards digitization: the past, present, and future of traditional Chinese medicine","authors":"Qi Wang","doi":"10.1016/j.dcmed.2025.03.002","DOIUrl":"10.1016/j.dcmed.2025.03.002","url":null,"abstract":"<div><div>Digitization is the inevitable path for the natural development of traditional Chinese medicine (TCM) in the context of the Fourth Industrial Revolution. The goal of TCM digitization is to generate intelligence from numbers. Originating from the reasoning paradigm of Xiangshu (象数, image-number) or phenotype-numerology thinking, TCM came with a deep correlation of clinical observations with digits and laid a strong theoretical basis for digitization. The digitization of TCM should start from the clinical aspect, solve the problem of electronic medical records, achieve standardization and informatization, and on this basis, form a TCM knowledge base through knowledge-building. This process depends on the combined efforts of multiple disciplines such as medicine, mathematics, and engineering to achieve the digitization and intelligent transformation of TCM. This era calls for TCM to break down barriers, embrace opportunities, and move towards digitization. However, during the transformation, it should maintain its essence, avoid simplistic conversions, be guided by scientific value, leverage cutting-edge technologies, and enhance the depth and breadth of the interpretation of TCM connotations. The digitization of TCM will also improve its service capabilities, create an innovative digitally-intelligent TCM service platform, and contribute to the development of “Healthy China” initiatives with wisdom and solutions.</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 4-19"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936097","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}
Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.001
Junfeng YAN
{"title":"DeepSeek empowering traditional Chinese medicine: driving the intelligent innovation of traditional medicine","authors":"Junfeng YAN","doi":"10.1016/j.dcmed.2025.03.001","DOIUrl":"10.1016/j.dcmed.2025.03.001","url":null,"abstract":"","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 46-48"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936101","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}
Pub Date : 2025-03-01Epub Date: 2025-05-13DOI: 10.1016/j.dcmed.2025.03.007
Golak Majumdar, Shyamapada Mandal
<div><h3>Objective</h3><div>To evaluate the antibacterial potential of bioactive compounds from <em>Persicaria hydropiper</em> (L.) (<em>P. hydropiper</em>) against bacterial virulence proteins through molecular docking (MD) and experimental validation.</div></div><div><h3>Methods</h3><div>Six bioactive compounds from <em>P. hydropiper</em> were investigated: catechin (CAT1), hyperin (HYP1), ombuin (OMB1), pinosylvin (PSV1), quercetin 3-sulfate (QSF1), and scutellarein (SCR1). Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers (PDB IDs): topoisomerase IV from <em>Escherichia coli</em> (<em>E. coli</em>) (PDB ID: 3FV5), <em>Staphylococcus aureus</em> (<em>S. aureus</em>) gyrase ATPase binding domain (PDB ID: 3U2K), CviR from <em>Chromobacterium violaceum</em> (<em>C. violaceum</em>) (PDB ID: 3QP1), and glycosyl hydrolase from <em>Pseudomonas aeruginosa</em> (<em>P. aeruginosa</em>) (PDB ID: 5BX9). Molecular dynamics simulations (MDS) were performed on the most promising compound-protein complexes for 50 nanoseconds (ns). Drug-likeness was evaluated using Lipinski's Rule of Five (RO5), followed by absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis using SwissADME and pkCSM web servers. Antibacterial activity was evaluated through disc diffusion assays, testing both individual compounds and combinations with conventional antibiotics [cefotaxime (CTX1, 30 μg/disc), ceftazidime (CAZ1, 30 μg/disc), and piperacillin (PIP1, 100 μg/disc)].</div></div><div><h3>Results</h3><div>MD revealed strong binding affinity (ranging from – 9.3 to – 5.9 kcal/mol) for all compounds, with CAT1 showing exceptional binding to 3QP1 (– 9.3 kcal/mol) and 5BX9 (– 8.4 kcal/mol). MDS confirmed the stability of CAT1-protein complexes with binding free energies of – 84.71 kJ/mol (5BX9-CAT1) and – 95.59 kJ/mol (3QP1-CAT1). Five compounds (CAT1, SCR1, PSV1, OMB1, and QSF1) complied with Lipinski's RO5 and showed favorable ADMET profiles. All compounds were non-carcinogenic, with CAT1 classified in the lowest toxicity class (VI). In antibacterial assays, CAT1 demonstrated significant activity against both gram-positive bacteria [<em>Streptococcus pneumoniae</em> (<em>S. pneumoniae</em>), <em>S. aureus</em>, and <em>Bacillus cereus</em> (<em>B. cereus)</em>] [zone diameter of inhibition (ZDI): 10 – 22 mm] and gram-negative bacteria [<em>Acinetobacter baumannii</em> (<em>A. baumannii</em>), <em>E. coli</em>, and <em>P. aeruginosa</em>] (ZDI: 14 – 27 mm). Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices (GII) was 0.69 – 1.00.</div></div><div><h3>Conclusion</h3><div><em>P. hydropiper</em> bioactive compounds, particularly CAT1, show promising antibacterial potential through multiple mechanisms, including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antib
{"title":"Multi-target inhibition property of Persicaria hydropiper phytochemicals against gram-positive and gram-negative bacteria via molecular docking, dynamics simulation, and ADMET analysis","authors":"Golak Majumdar, Shyamapada Mandal","doi":"10.1016/j.dcmed.2025.03.007","DOIUrl":"10.1016/j.dcmed.2025.03.007","url":null,"abstract":"<div><h3>Objective</h3><div>To evaluate the antibacterial potential of bioactive compounds from <em>Persicaria hydropiper</em> (L.) (<em>P. hydropiper</em>) against bacterial virulence proteins through molecular docking (MD) and experimental validation.</div></div><div><h3>Methods</h3><div>Six bioactive compounds from <em>P. hydropiper</em> were investigated: catechin (CAT1), hyperin (HYP1), ombuin (OMB1), pinosylvin (PSV1), quercetin 3-sulfate (QSF1), and scutellarein (SCR1). Their binding affinities and potential binding pockets were assessed through MD against four bacterial target proteins with Protein Data Bank identifiers (PDB IDs): topoisomerase IV from <em>Escherichia coli</em> (<em>E. coli</em>) (PDB ID: 3FV5), <em>Staphylococcus aureus</em> (<em>S. aureus</em>) gyrase ATPase binding domain (PDB ID: 3U2K), CviR from <em>Chromobacterium violaceum</em> (<em>C. violaceum</em>) (PDB ID: 3QP1), and glycosyl hydrolase from <em>Pseudomonas aeruginosa</em> (<em>P. aeruginosa</em>) (PDB ID: 5BX9). Molecular dynamics simulations (MDS) were performed on the most promising compound-protein complexes for 50 nanoseconds (ns). Drug-likeness was evaluated using Lipinski's Rule of Five (RO5), followed by absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis using SwissADME and pkCSM web servers. Antibacterial activity was evaluated through disc diffusion assays, testing both individual compounds and combinations with conventional antibiotics [cefotaxime (CTX1, 30 μg/disc), ceftazidime (CAZ1, 30 μg/disc), and piperacillin (PIP1, 100 μg/disc)].</div></div><div><h3>Results</h3><div>MD revealed strong binding affinity (ranging from – 9.3 to – 5.9 kcal/mol) for all compounds, with CAT1 showing exceptional binding to 3QP1 (– 9.3 kcal/mol) and 5BX9 (– 8.4 kcal/mol). MDS confirmed the stability of CAT1-protein complexes with binding free energies of – 84.71 kJ/mol (5BX9-CAT1) and – 95.59 kJ/mol (3QP1-CAT1). Five compounds (CAT1, SCR1, PSV1, OMB1, and QSF1) complied with Lipinski's RO5 and showed favorable ADMET profiles. All compounds were non-carcinogenic, with CAT1 classified in the lowest toxicity class (VI). In antibacterial assays, CAT1 demonstrated significant activity against both gram-positive bacteria [<em>Streptococcus pneumoniae</em> (<em>S. pneumoniae</em>), <em>S. aureus</em>, and <em>Bacillus cereus</em> (<em>B. cereus)</em>] [zone diameter of inhibition (ZDI): 10 – 22 mm] and gram-negative bacteria [<em>Acinetobacter baumannii</em> (<em>A. baumannii</em>), <em>E. coli</em>, and <em>P. aeruginosa</em>] (ZDI: 14 – 27 mm). Synergistic effects were observed when CAT1 was combined with antibiotics and the growth inhibitory indices (GII) was 0.69 – 1.00.</div></div><div><h3>Conclusion</h3><div><em>P. hydropiper</em> bioactive compounds, particularly CAT1, show promising antibacterial potential through multiple mechanisms, including direct inhibition of bacterial virulence proteins and synergistic activity with conventional antib","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"8 1","pages":"Pages 76-89"},"PeriodicalIF":0.0,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936039","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}
Pub Date : 2024-12-01Epub Date: 2025-02-26DOI: 10.1016/j.dcmed.2025.01.006
Yasha Zhou , Wenyong Gao , Yu Huang , Xin Xia , Li Xiao , Ying Deng , Qinghua Peng , Jun Peng
<div><h3>Objective</h3><div>To investigate the effects of Qingguang'an II Formula (QGA II) on the gut microbiota of mice with chronic high intraocular pressure (IOP) model, and explore its key microbiota for protecting the optic nerve.</div></div><div><h3>Methods</h3><div>A total of 10 specific pathogen free (SPF) grade female DBA/2J mice were randomly divided into model group and QGA II group (<em>n</em> = 5 for each group), while additional 5 SPF-grade female C57BL/6J mice were assigned to control group. Mice presented spontaneous high IOP and showed elevated approximately at the age of seven months. The high IOP was maintained until week 38, when gavage was initiated. Mice in control group underwent the same intragastric treatment, while those in QGA II group were gavaged with QGA II (9.67 g/kg), once a day for four weeks. Retinal morphology was examined using hematoxylin and eosin (HE) staining, with the number of retinal ganglion cells (RGCs) counted. The expression level of Brn3a protein, a specific marker for RGCs, was detected by immunofluorescence, with the mean optical density (OD) measured for quantitative analysis. In addition, 16S rDNA sequencing was leveraged to analyze changes in the diversity of gut microbiota, including their <em>α</em>-diversity (Chao1, Shannon, Pielou’s evenness, and observed species index) and <em>β</em>-diversity. Venn diagrams and linear discriminant analysis effect size (LEfSe) analysis was employed to investigate the number of amplicon sequence variants (ASVs), the abundance of differential gut microbiota species, and the classification of species at both the phylum and genus levels within the three groups of mice.</div></div><div><h3>Results</h3><div>HE staining revealed that compared with control group, model group showed significant reduction in the number of RGCs (<em>P</em> < 0.01), with intracellular vacuolar degeneration and nuclear pyknosis. After QGA II treatment, the number of RGCs was significantly increased compared with model group (<em>P</em> < 0.01), with notable improvements in intracellular vacuolar degeneration. Immunofluorescence analysis showed that the mean OD of Brn3a protein was significantly decreased in model group compared with control group (<em>P</em> < 0.01), while QGA II treatment significantly elevated its expression level (<em>P</em> < 0.01). Analysis of <em>α</em>-diversity showed that after QGA II intervention, the Chao1, Shannon, and Pielou’s evenness indices were significantly increased (<em>P</em> < 0.01), and the observed species index was elevated (<em>P</em> < 0.05). <em>β</em>-Diversity analysis demonstrated distinct clustering among the three groups, indicating relatively low similarity in bacterial community structures. ASV clustering identified a total of 14 061 ASVs across all groups, with 9 514 ASVs shared between model and QGA II groups. At the phylum level, the abundance of <em>Bacteroidetes</em> was significantly decreased in model group co
{"title":"The modulating of Qingguang’an II Formula on gut microbiota in mice with chronic high intraocular pressure by 16S rDNA sequencing","authors":"Yasha Zhou , Wenyong Gao , Yu Huang , Xin Xia , Li Xiao , Ying Deng , Qinghua Peng , Jun Peng","doi":"10.1016/j.dcmed.2025.01.006","DOIUrl":"10.1016/j.dcmed.2025.01.006","url":null,"abstract":"<div><h3>Objective</h3><div>To investigate the effects of Qingguang'an II Formula (QGA II) on the gut microbiota of mice with chronic high intraocular pressure (IOP) model, and explore its key microbiota for protecting the optic nerve.</div></div><div><h3>Methods</h3><div>A total of 10 specific pathogen free (SPF) grade female DBA/2J mice were randomly divided into model group and QGA II group (<em>n</em> = 5 for each group), while additional 5 SPF-grade female C57BL/6J mice were assigned to control group. Mice presented spontaneous high IOP and showed elevated approximately at the age of seven months. The high IOP was maintained until week 38, when gavage was initiated. Mice in control group underwent the same intragastric treatment, while those in QGA II group were gavaged with QGA II (9.67 g/kg), once a day for four weeks. Retinal morphology was examined using hematoxylin and eosin (HE) staining, with the number of retinal ganglion cells (RGCs) counted. The expression level of Brn3a protein, a specific marker for RGCs, was detected by immunofluorescence, with the mean optical density (OD) measured for quantitative analysis. In addition, 16S rDNA sequencing was leveraged to analyze changes in the diversity of gut microbiota, including their <em>α</em>-diversity (Chao1, Shannon, Pielou’s evenness, and observed species index) and <em>β</em>-diversity. Venn diagrams and linear discriminant analysis effect size (LEfSe) analysis was employed to investigate the number of amplicon sequence variants (ASVs), the abundance of differential gut microbiota species, and the classification of species at both the phylum and genus levels within the three groups of mice.</div></div><div><h3>Results</h3><div>HE staining revealed that compared with control group, model group showed significant reduction in the number of RGCs (<em>P</em> < 0.01), with intracellular vacuolar degeneration and nuclear pyknosis. After QGA II treatment, the number of RGCs was significantly increased compared with model group (<em>P</em> < 0.01), with notable improvements in intracellular vacuolar degeneration. Immunofluorescence analysis showed that the mean OD of Brn3a protein was significantly decreased in model group compared with control group (<em>P</em> < 0.01), while QGA II treatment significantly elevated its expression level (<em>P</em> < 0.01). Analysis of <em>α</em>-diversity showed that after QGA II intervention, the Chao1, Shannon, and Pielou’s evenness indices were significantly increased (<em>P</em> < 0.01), and the observed species index was elevated (<em>P</em> < 0.05). <em>β</em>-Diversity analysis demonstrated distinct clustering among the three groups, indicating relatively low similarity in bacterial community structures. ASV clustering identified a total of 14 061 ASVs across all groups, with 9 514 ASVs shared between model and QGA II groups. At the phylum level, the abundance of <em>Bacteroidetes</em> was significantly decreased in model group co","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"7 4","pages":"Pages 332-342"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876050","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}
Integrating digital health technologies, including mobile applications and digital biomarkers, with traditional medicinal plants and phytochemicals may enhance the effectiveness of standard antidepressants. Mechanisms through which phytochemicals and digital health tools may alleviate depression are described based on currently known mechanisms. Traditional medicinal plants and phytochemicals may enhance the efficacy of standard antidepressants. This article provides an in-depth discussion of the known mechanisms through which phytochemicals and medicinal herbs may alleviate depression, and examines the diagnostic, preventive, and treatment practices for major depressive disorder (MDD), focusing on integrating digital innovations and phytotherapy.
{"title":"Recent advancements in digital and traditional treatment strategies for major depressive disorder using medicinal herbs","authors":"Manasi Khadanga , Nihar Ranjan Kar , Nityananda Sahoo , Bichitrananda Tripathy","doi":"10.1016/j.dcmed.2025.01.002","DOIUrl":"10.1016/j.dcmed.2025.01.002","url":null,"abstract":"<div><div>Integrating digital health technologies, including mobile applications and digital biomarkers, with traditional medicinal plants and phytochemicals may enhance the effectiveness of standard antidepressants. Mechanisms through which phytochemicals and digital health tools may alleviate depression are described based on currently known mechanisms. Traditional medicinal plants and phytochemicals may enhance the efficacy of standard antidepressants. This article provides an in-depth discussion of the known mechanisms through which phytochemicals and medicinal herbs may alleviate depression, and examines the diagnostic, preventive, and treatment practices for major depressive disorder (MDD), focusing on integrating digital innovations and phytotherapy.</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"7 4","pages":"Pages 365-387"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876018","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}
This study aims to explore the molecular aspects of the wound-healing potential of medicinal plants through preclinical and clinical research. This review focuses on the theoretical support and therapeutic effects of traditional herbal plants, herbal formulations, and active compounds in herbal medicine. It provides new insights into the management of diabetic wound healing with herbal medicine. A comprehensive literature review was conducted using keywords such as “herbal remedies” “diabetics” “wounds” “bioactive” “medicinal plant” and “growth factor” across several literature databases, namely, Wiley Online Library, Elsevier, Springer, PubMed, and Google Scholar. The available literature provides a basis for traditional remedies found to be effective in healing wounds by targeting key molecules involved in wound pathology, including collagen I & III, vascular endothelial growth factor (VEGF), tumor necrosis factor-alpha (TNF-α), nuclear factor kappa B (NF-κB), transforming growth factor (TGF)-β1, hydroxyproline (collagen component), superoxide dismutase (SOD), and Catalase (CAT). Numerous studies have investigated the presence of bioactive compounds in many plants for their wound-healing effects. The results underscore the potential of various plants in wound healing, highlighting the need for further pharmacological research before clinical application. These findings support the conventional use of herbal remedies and provide the basis for future research into the development of new therapeutic alternatives for wound healing.
{"title":"Harnessing traditional herbal medicine: molecular insights into diabetic wound healing for modern therapeutics","authors":"Pavithra Bharathy , Punniyakoti Veeraveedu Thanikachalam","doi":"10.1016/j.dcmed.2025.01.003","DOIUrl":"10.1016/j.dcmed.2025.01.003","url":null,"abstract":"<div><div>This study aims to explore the molecular aspects of the wound-healing potential of medicinal plants through preclinical and clinical research. This review focuses on the theoretical support and therapeutic effects of traditional herbal plants, herbal formulations, and active compounds in herbal medicine. It provides new insights into the management of diabetic wound healing with herbal medicine. A comprehensive literature review was conducted using keywords such as “herbal remedies” “diabetics” “wounds” “bioactive” “medicinal plant” and “growth factor” across several literature databases, namely, Wiley Online Library, Elsevier, Springer, PubMed, and Google Scholar. The available literature provides a basis for traditional remedies found to be effective in healing wounds by targeting key molecules involved in wound pathology, including collagen I & III, vascular endothelial growth factor (VEGF), tumor necrosis factor-alpha (TNF-<em>α</em>), nuclear factor kappa B (NF-<em>κ</em>B), transforming growth factor (TGF)-<em>β</em>1, hydroxyproline (collagen component), superoxide dismutase (SOD), and Catalase (CAT). Numerous studies have investigated the presence of bioactive compounds in many plants for their wound-healing effects. The results underscore the potential of various plants in wound healing, highlighting the need for further pharmacological research before clinical application. These findings support the conventional use of herbal remedies and provide the basis for future research into the development of new therapeutic alternatives for wound healing.</div></div>","PeriodicalId":33578,"journal":{"name":"Digital Chinese Medicine","volume":"7 4","pages":"Pages 388-404"},"PeriodicalIF":0.0,"publicationDate":"2024-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145876017","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}