1.Animal research on classifying the properties of traditional Chinese medicine using Raman spectroscopy combined with machine learning methods
Zi-Ren CHEN ; Shuo ZHANG ; Cong-Jian XU
Fudan University Journal of Medical Sciences 2024;51(5):795-799
Objective To explore the construction and verification of the classification model for the five properties of traditional Chinese medicine:warm,cool,cold,hot,and neutral.Methods Urine samples of mice after taking Chinese medicine of different properties were selected as research objects,and Raman spectroscopy-related technology was used for detection.The obtained data set was classified into training set and test set,and the classification model was constructed using four machine learning methods:random forest,extreme gradient boosting,support vector machine,and logistic regression.The model performance was evaluated using precision,recall,F1 score,and accuracy.Results A total of 4 888 sets of spectra were collected in this study,of which 80%,totaling 3 910 sets of spectral data,were used to build the model,and the remaining 20%,totaling 978 sets of spectral data,were used to test model performance.The accuracy of the random forest model was 92%,the extreme gradient boosting model was 87%,the support vector machine model was 83%,and the logistic regression model was 75%.The Raman shifts with the highest classification weights were 872,1 012,1 108,1 190 and 1 668 cm-1.Conclusion Raman spectroscopy combined with machine learning algorithms can be used to classify the five medicinal properties of traditional Chinese medicine,among which the random forest model has the best effect.
2.Advances of artificial intelligence technology in the discovery and optimization of lead compounds
Zi-yue LI ; Kai-yuan CONG ; Shi-qi WU ; Qi-hua ZHU ; Yun-gen XU ; Yi ZOU
Acta Pharmaceutica Sinica 2024;59(9):2443-2453
In recent years, artificial intelligence (AI) technology has advanced rapidly and has been widely applied in various fields such as medicine and pharmacy, accelerating the drug development process. Focusing on the application of AI in the discovery and optimization of lead compounds, this review provides a detailed introduction to AI-assisted virtual screening and molecular generation methods for discovering lead compounds, while particularly highlighting the cases of AI-drived drugs into clinical trials. Additionally, we briefly outline the application of AI basic algorithm models in quantitative structure-activity relationship (QSAR) and drug repurposing, offering insights for AI-based drug discovery.
3.Epidemiological characteristics and spatial clustering of severe fever with thrombocytopenia syndrome in Nanjing from 2010 to 2023
Tao MA ; Cong CHEN ; Song-Ning DING ; Qing XU ; Jun-Jun WANG ; Heng-Xue WANG ; Zi-Kang YAN ; Meng-Yuan TIAN ; Yuan-Zhao ZHU ; Hui-Hui LIU
Chinese Journal of Zoonoses 2024;40(9):841-847
This study was aimed at understanding the trends in,and scope of,severe fever with thrombocytopenia syndrome(SFTS)in Nanjing,analyzing the spatial distribution pattern,detecting high incidence cluster areas and key popula-tions,and scientifically guiding prevention and control strategies and measures.We obtained data on SFTS cases from 2010 to 2023 in Nanjing from the China Disease Control and Prevention Information System,and described the time,popu-lation,and spatial distribution characteristics.We used joinpoint regression to calculate the annual percentage change(APC)in incidence,then used FleXScan spatial clustering scan analysis to explore spatial clustering areas at the street level.A total of 507 SFTS cases were reported from 2010 to 2023 in Nanjing.The APC was 31.8%(95%CI:22.5%-41.9%,P<0.001),and the reported incidence in 2023 was 1.42/100 000(134 cases).The seasonal indices from May to August were 2.7,2.1,3.0,and 1.3,respectively,accounting for 76.1%of the total cases.The median age was 66(IQR:55,73)years,which gradually increased from 59 years in 2010-2011 to 68 in 2022-2023(P<0.001);94.1%of cases were in individuals 45 years or older.Farmers,homemakers/unemployed individuals,and retirees accounted for 90.1%.The epidemic area increased from 11 streets in four districts in 2010-2011 to 58 streets in 11 dis-tricts in 2022-2023.Except for 2012-2013,global spatial autocorrelation analysis showed positive Moran's I values(0.224-0.526,P<0.001),and FlexScan scan indicated that several streets in Lishui District and Jiangning District were the most likely clusters.Four streets in Pukou District were the secondary clusters from 2018 to 2023,and three streets in Luhe District in 2022-2023 were the secondary clusters(all P<0.05).The reported incidence of SFTS in Nanjing showed a rapid upward trend,with spread of epidemic areas.The spatial distribution pattern was clustered.Strengthened training in diagnosis and treatment technology and detection ability of medical institutions,surveillance in high-incidence areas,tracing of case flow,and health education of tick and disease prevention knowledge are recommended.
4.Application of Optical Genome Mapping Technology in Detecting Complex Chromosomal Rearrangement
Shu-jing HE ; Zhi-qiang ZHANG ; Yi-juan HUANG ; Li-nan XU ; Yuan-qiu CHEN ; Cong FANG ; Zi REN
Journal of Sun Yat-sen University(Medical Sciences) 2023;44(6):943-948
ObjectiveTo investigate the application of optical genome mapping (OGM) technology in detecting complex chromosomal rearrangement. MethodsWe recruited five patients who were diagnosed as complex chromosomal rearrangement at the Reproductive Medicine Center of the Sixth Affiliated Hospital of Sun Yat-sen University from January 2022 to June 2023. They underwent OGM, nanopore sequencing and pre-implantation genetic testing (PGT). The results were compared with the results of karyotype and chromosomal microarray analysis (CMA)/ copy number variation sequencing (CNV-Seq). ResultsOGM could detect translocation, invert inversion, and triplet translocation, which were consistent with the results of OGM and CMA/ CNV-Seq. But OGM could not detect Robertsonian translocation. ConclusionBecause of its ultra-long reads, OGM realizes the detection across repetitive regions, and it has great advantages when applied in patients with complex chromosome rearrangement or uncertain karyotype analysis. It can accurately locate breakpoints.
5.Effect of Nucleolin on Lymphoma Proliferation by Regulating Thymidine Kinase 1.
Xu-Qiao MEI ; Jian-Da HU ; Ting YANG ; A-Yang WU ; Yu-Huang XU ; Zi-Hang LIN ; Cong-Meng LIN
Journal of Experimental Hematology 2023;31(3):699-706
OBJECTIVE:
To investigate the mechanism of nucleolin (NCL) involved in lymphoma proliferation by regulating thymidine kinase 1 (TK1).
METHODS:
Twenty-three patients with diffuse large B-cell lymphoma (DLBCL) were selected and divided into initial treatment group (14 cases) and relapsed/refractory group (9 cases). Serum TK1 and C23 protein in peripheral blood mononuclear cells were detected. Cell models of CA46-NCL-KD (CA46-NCL-knockdown) and CA46-NCL-KNC (CA46-NCL-knockdown negative control) were established by lentivirus vector mediated transfection in Burkitt lymphoma cell line CA46. The half maximal inhibitory concentration (IC50) of CA46-NCL-KD, CA46-NCL-KNC, and CA46 to adriamycin were detected by cell proliferation assay (MTS). The expression of NCL mRNA and protein in CA46-NCL-KD and CA46-NCL-KNC cells were dectected by Q-PCR and Western blot, respectively. The cell cycle of CA46-NCL-KD, CA46-NCL-KNC, and CA46 cells were detected by flow cytometry. The expression of TK1 protein in CA46-NCL-KD and CA46-NCL-KNC cells was detected by an enhanced chemiluminescence (ECL) dot blot assay.
RESULTS:
The level of serum TK1 in the initial treatment group was 0.43(0-30-1.01) pmol/L, which was lower than 10.56(2.19-14.99) pmol/L in the relapsed/refractory group (P<0-01), and the relative expression level of NCL protein in peripheral blood was also significantly lower. The IC50 of CA46-C23-KD cells to adriamycin was (0.147±0.02) μg/ml, which was significantly lower than (0.301±0.04) μg/ml of CA46-C23-KNC cells and (0.338±0.05) μg/ml of CA46 cells (P<0.05). Compared with CA46-NCL-KNC cells, the expression of NCL mRNA and protein, TK1 protein decreased in CA46-NCL-KD cells, and the proportion of S phase and G2/M phase also decreased, while G0/G1 phase increased in cell cycle.
CONCLUSION
The increased expression of NCL in DLBCL and CA46 cells indicates low sensitivity to drug. NCL may participate in regulation of lymphoma proliferation by affecting TK1 expression, thereby affecting the drug sensitivity.
Humans
;
Leukocytes, Mononuclear/metabolism*
;
Apoptosis
;
Cell Line, Tumor
;
Lymphoma
;
Thymidine Kinase/pharmacology*
;
Doxorubicin/pharmacology*
;
Cell Division
;
RNA, Messenger/genetics*
6.A comparative study for the efficacies of transaxillary non-inflatable endoscopic surgery versus traditional surgery for papillary thyroid carcinoma.
Xiao Lei CHEN ; Chao LI ; Yu Qiu ZHOU ; Yong Cong CAI ; Yu Dong NING ; Chun Yan SHUI ; Xu WANG ; Zi Xun ZENG ; Gang QIN ; Ming Hua GE ; Chuan Ming ZHENG
Chinese Journal of Otorhinolaryngology Head and Neck Surgery 2023;58(4):351-357
Objective: To compare the efficacies between open surgery and axillary non-inflatable endoscopic surgery in papillary thyroid carcinoma (PTC). Methods: A retrospective analysis was performed on 343 patients with unilateral PTC treated by traditional open surgery (201 cases) and transaxillary non-inflating endoscopic surgery (142 cases) from May 2019 to December 2021 in the Head and Neck Surgery of Sichuan Cancer Hospital. Among them, 97 were males and 246 were females, aged 20-69 years. 1∶1 propensity score matching (PSM) was performed on the enrolled patients, and the basic characteristics, perioperative clinical outcomes, postoperative complications, postoperative quality of life (Thyroid Cancer-Specific Quality of Life), aesthetic satisfaction and other aspects of the two groups were compared after successful matching. SPSS 26.0 software was used for statistical analysis. Results: A total of 190 patients were enrolled after PSM, with 95 cases in open group and 95 cases in endoscopic group. Intraoperative blood losses for endoscopic and open groups were [20 (20) ml vs. 20 (10) ml, M (IQR), Z=-2.22], postoperative drainage volumes [170 (70)ml vs. 101 (55)ml, Z=-7.91], operative time [135 (35)min vs. 95 (35)min, Z=-7.34], hospitalization cost [(28 188.7±2 765.1)yuan vs. (25 643.5±2 610.7)yuan, x¯±s, t=0.73], postoperative hospitalization time [(3.1±0.9)days vs. (2.6±0.9)days, t=-3.24], and drainage tube placement time [(2.5±0.8) days vs. (2.0±1.0)days, t=-4.16], with statistically significant differrences (all P<0.05). There was no significant difference in surgical complications (P>0.05). There were significant diffferences between two groups in the postoperative quality of life scores in neuromuscular, psychological, scar and cold sensation (all P<0.05), while there were no statistically significant differences in other quality of life scores (all P>0.05). In terms of aesthetic satisfaction 6 months after surgery, the endoscopic group was better than the open group, with statistically significant difference (χ2=41.47, P<0.05). Conclusion: Endoscopic thyroidectomy by a gasless unilateral axillary approach is a safe and reliable surgical method, which has remarkable cosmetic effect and can improve the postoperative quality of life of patients compared with the traditional thyroidectomy.
Male
;
Female
;
Humans
;
Thyroid Cancer, Papillary/surgery*
;
Retrospective Studies
;
Quality of Life
;
Thyroid Neoplasms/pathology*
;
Endoscopy
;
Thyroidectomy/methods*
7.Ethnopharmacology, Phytochemistry, Pharmacology, Toxicology and Clinical Applications of Radix Astragali.
Chun-Hong ZHANG ; Xiao YANG ; Jing-Ran WEI ; Na-Mu-Han CHEN ; Jian-Ping XU ; Ya-Qiong BI ; Min YANG ; Xue GONG ; Zi-Yan LI ; Kai REN ; Qi-Heng HAN ; Lei ZHANG ; Xue LI ; Ming-Yue JI ; Cong-Cong WANG ; Min-Hui LI
Chinese journal of integrative medicine 2021;27(3):229-240
Radix Astragali (RA), a traditional Chinese medicine from the dried root of Astragalus species, is widely distributed throughout the temperate regions of the world. The major bioactive constituents of RA are triterpene glycosides, flavonoids, saponins, and alkaloids, and these compounds mostly exert pharmacological activities on the cardiovascular, immune, respiratory, and hepatic systems. This review summarizes the recent studies on RA and provides a comprehensive summary regarding the status of resources, ethnopharmacology, phytochemistry, pharmacology, toxicology, clinical application, and patent release of RA. We hope this review can provide a guidance for further development of therapeutic agents from RA.
8.Historical evolution of Coicis Semen processing methods.
Yu ZHOU ; Meng-Hua WU ; Si-Min LUO ; Zi-Han HUANG ; Ying ZHANG ; Zhi-Guo MA ; Hui CAO ; Cong-Long XU
China Journal of Chinese Materia Medica 2020;45(11):2694-2701
Coicis Semen is widely used as a raw material which can be used as both medicine and food among people. According to the ancient monographs on materia medica and relevant documents on the processing specifications in various provinces and cities, herba logical study on the historical evolution of the processing methods of Coicis Semen was conducted in this paper from the aspects of collecting and processing methods of Coicis Semen, the processing methods in the past dynasties and the nature, flavour and efficacy of Coicis Semen. The results showed that the processing methods of Coicis Semen recorded in monographs on materia medica mainly included stir-frying, glutinous rice stir-frying, salt processing(including salt cooking and salt stir-frying), stir-frying with the earth scraped from the wall facing east, and ginger juice stir-frying, etc. Among them, stir-frying, and stir-frying with the earth scraped from the wall facing east are still used nowadays. The bran stir-frying is the improved version of glutinous rice stir-frying in order to be adaptive to the modern-day situation and the needs of the present. In addition, the ancient shell removal and kernel keeping method are also included in the processing procedures in modern local processing specifications, which are combined with frying to form a new method named "Fazhi" processing( "Fazhi" means a processing method of multiple procedures). The 2015 edition of Chinese Pharmacopoeia records that Coicis Semen is helpful to clear dampness and promote diuresis, strengthen the spleen and prevent diarrhea, eliminate impediment, discharge pus, resolve toxin and a mass, etc., which are consistent with those contained in ancient monographs on materia medica. After the "Fazhi" processing, the cold nature of Coicis Semen has been removed and its nature,flavour and meridian tropism have been changed, so its application scopes expanded. The results of this study clearly traced the history of the collecting and proces-sing of Coicis Semen, summarized the nature, flavour and efficacy of Coicis Semen contained in both ancient and modern literature, and provided a historical basis for the standardization of the subsequent processing technology of Coicis Semen, the clinical application of various processed products, and the further development and utilization of medicinal materials.
Coix
;
Cooking
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Drugs, Chinese Herbal
;
Ginger
;
Materia Medica
;
Medicine, Chinese Traditional
;
Oryza
9.Prescription Law of New Coronavirus Pneumonia in Different Stages
Lu-hua XU ; Yan-rong LI ; Dan-ru ZHENG ; Zong-fang SHAO ; Si-qi WEN ; Feng-xia LIN ; Zi-cong ZENG ; Yin-zhi SONG
Chinese Journal of Experimental Traditional Medical Formulae 2020;26(13):8-16
Objective:To study the clinical medication regulation for the prevention and treatment of new coronavirus pneumonia with traditional Chinese medicine(TCM),especially prescriptions,on the basis of "treatment in accordance with seasonal conditions". Method:The guidelines and suggestions on novel coronavirus pneumonia formulated and published by national,provincial and municipal governments and experts before February 17,2020, were retrieved and summarized. Data was recorded in stages according to "prevention period,clinical observation period,pre-clinical period,middle clinical period,late clinical period and recovery period". The frequency analysis of TCM and its efficacy,prescription and proprietary Chinese medicine was carried out,and then the factor analysis and cluster analysis of TCM were carried out to obtain rational drug combinations. Result:Totally 172 suggestions on combined structure of drugs,50 suggestions on prescriptions and 31 suggestions on proprietary Chinese medicine were involved in the study,and provided by 24 official agencies and 24 medical experts, 147 kinds of herbs,44 prescriptions and 16 proprietary Chinese medicines were collected. No matter for the drug category or for the specific drug selection,the law of drug use in different stages was not the same. Huoxiang Zhengqi capsule,Shufeng Jiedu capsule,Lianhua Qingwen capsule and Jinhua Qinggan capsule can be used in the observation period. Xuanbai Chengqitang can be used in the middle of the disease. Angong Niuhuangwan,Suhexiangwan or Zixuedan, and Angong Niuhuangwan can be selected in the middle of the disease. And Qingfei Paidu decoction can be used in all stages of the disease. Conclusion:Doctors need to adjust their prescriptions along with the progress of the disease,because the law of medication in each stage of the new coronavirus pneumonia is different.
10. Effect of Zuoguiwan in Improving BMD and Trabecular Bone Microarchitecture in Ovariectomy-induced Osteoporosis Rats by Regulating RANKL/OPG Pathway Mediated by β2AR
Fei-xiang LIU ; Zi-xuan LIN ; Dao-ming XU ; Su-min YE ; Ming-yue ZHANG ; Qiao-ling FAN ; Feng TAN ; Xing LI ; Yi CHAI ; Cong-ying MAI ; Sheng-feng LU
Chinese Journal of Experimental Traditional Medical Formulae 2019;25(18):1-8
Objective: To investigate the mechanism of Zuoguiwan in treating ovariectomy-induced osteoporosis rats by receptor activator of nuclear factor kappa-B ligand (RANKL)/osteoprotegerin (OPG) signaling pathway mediated by β2-adrenergic receptor (β2AR). Method: Forty Sprague-Dawley female rats were randomly divided into Sham-operated group (Sham) and four ovariectomized (OVX) subgroups. Rats in Sham and OVX groups were treated with 17β-estradiol (50 μg·kg-1·d-1), and low and high-dose ZGW (2.3,4.6 g·kg-1 lyophilized powder) for 3 months, respectively. Enzyme-linked immunosorbent assay (ELISA) was used to measure the serum markers of bone turnover. Micro-CT was used to evaluate and measure trabecular bone microarchitecture and bone mineral density (BMD) of the right distal femur. Western blot analysis and Real-time PCR were used to measure mRNA and protein expressions of β2AR, OPG and RANKL. Result: After 12 weeks of treatment with Zuoguiwan, the level of serum β-cross-linked c-telopeptide of type Ι collagen (β-CTX) (P<0.01) was lower, while the level of serum bone-specific alkaline phosphatase (BALP) was higher (P<0.01) than those in the OVX group. Moreover, it could prevent the OVX-induced bone loss, and alleviate the trabecular bone microarchitecture of distal femur. Furthermore, Zuoguiwan could up-regulate the mRNA and protein expressions of OPG in tibia of the Zuoguiwan groups(P<0.01), reduce the mRNA and protein expressions of β2AR in the hypothalamus (P<0.01), and down-regulated the mRNA and protein expressions of RANKL (P<0.05) in the tibia, compared with those in the OVX group. Conclusion: The mechanism of Zuoguiwan in alleviating BMD and trabecular bone microarchitecture in ovariectomy-induced osteoporosis rats might be related to the regulation of RANKL/OPG Pathway mediated by β2AR.

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