1.Integrating network toxicology, molecular docking, and molecular dynamics simulation to explore the mechanisms underlying depression induced by low‑chlorinated polychlorinated dibenzo‑p‑dioxins
Xueting YIN ; Boyi CHU ; Pengzhan YANG ; Chengpeng ZHANG
Sichuan Mental Health 2026;39(4):345-355
BackgroundPolychlorinated dibenzo‑p‑dioxins (PCDDs) is a type of global environmental pollutants, have been shown in numerous studies to exert neurotoxic effects. Nevertheless, existing research has predominantly focused on 2,3,7,8‑tetrachlorodibenzo‑p‑dioxin (2,3,7,8‑TCDD). Whether low‑chlorinated PCDDs (LC‑PCDDs), a subclass with fewer chlorine substitutions, can induce depression as well as the corresponding molecular mechanisms remains unclear. ObjectiveTo elucidate molecular mechanisms underlying depression induced by LC‑PCDDs, so as to provide evidence for environmental neuro-psychotoxicological risk assessment. Methods①Network toxicology. Four compounds, namely 2-monochlorodibenzo-p-dioxin (2-MCDD), dichlorodibenzo-p-dioxin (DCDD), 1,2,4‑trichlorodibenzo‑p‑dioxin (1,2,4-TrCDD), and 2,3,7-TrCDD, were selected as research subjects. Their toxic profiles were predicted using public databases, and target genes associated with LC-PCDDs and depression were retrieved. The overlapping targets were imported into the STRING database to construct a protein-protein interaction (PPI) network. Topological analysis was subsequently performed via the CytoNCA plugin in Cytoscape to identify hub targets. Finally, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses for these hub targets were completed in DAVID. ②Molecular docking. Docking simulations were conducted using AutoDock Tools 1.5.7, and the binding poses and interaction profiles of the resultant protein-ligand complexes were visualized using PyMOL (TM) 3.1.6.1. ③Molecular dynamics simulation. A 100-ns production simulation for the top-ranked docked complex was carried out using GROMACS 2025. The protein was parameterized with the AMBER99SB-ILDN force field, the ligand topologies were generated using GAFF2, and the two were then merged to construct the protein-ligand complex system. The complex was solvated in TIP3P water, and the system was adjusted to physiological ionic strength by adding 0.15 mol/L Na⁺/Cl⁻. Following energy minimization and sequential 2-ns equilibrations in canonical and isothermal-isobaric ensembles, a 100-ns production run was executed at 310 K and 1 bar. Results①Network toxicology analysis identified 10 hub targets (ESR1, HSP90AA1, PPARG, EGFR, MAPK1, MAPK14, AR, PGR, CDK2, and TGFBR1), which were enriched in multiple critical signaling pathways. ②Molecular docking revealed that all four compounds exhibited strong binding affinities for hub targets, with 2-MCDD showing the highest binding affinity for PPARG (ΔG=-8.836 kcal/mol). ③Molecular dynamics simulations demonstrated that the ligand-receptor complex formed by 2-MCDD and PPARG maintained a stable binding conformation throughout the 100-ns simulation. ConclusionLC-PCDDs may serve as significant environmental risk factors for depression, participating in its pathogenesis by mediating a multidimensional regulatory network involving metabolism, oxidative damage and apoptosis. [Funded by Hubei Province Traditional Chinese Medicine Clinical Excellent Talents Project].
2.Whole-brain CT perfusion at different time for predicting clinical outcomes of patients with aneurysmal subarachnoid hemorrhage
Lei FENG ; Chao ZHANG ; Pengzhan YIN ; Juan WANG ; Chen YANG ; Jinlong YUAN ; Yunfeng ZHOU
Chinese Journal of Medical Imaging Technology 2025;41(7):1085-1090
Objective To observe the value of whole-brain CT perfusion(CTP)parameters at different time and clinical data for predicting delayed cerebral ischemia(DCI)and 3-month poor prognosis in patients with aneurysmal subarachnoid hemorrhage(aSAH).Methods Totally 127 aSAH patients were retrospectively enrolled.Clinical and CTP data within 24 h of symptom onset and during DCI time window(DCITW)were collected.The patients were divided into DCI group(n=34)and non-DCI group(n=93)based on DCI occurred or not during hospitalization,also into poor outcome group(modified Rankin scale[mRS]≥3,n=36)and good outcome group(mRS≤2)based on 3-month's follow-up.Multivariate logistic regression was performed to select independent predictive factors among variates being significantly different between groups.Then receiver operating characteristic curve was drawn,and the area under the curve(AUC)was calculated to evaluate the predictive performance of logistic regression model.Results Patients'age,modified Fisher score(mFS),subarachnoid hemorrhage early brain edema score(SEBES)and mean flow extraction product(mFEP)within 24 h of onset were all identified as independent predictive factors of DCI,and the AUC of their combination for predicting DCI during hospitalization was 0.817.Patients' age and mFS within 24 h of onset,alternatively,World Federation of Neurosurgical Societies(WFNS)grade and mFEP during DCITW were all independent predictive predictors of 3 months' prognosis,and the combination of the latter two showed better predictive performance(AUC=0.922)tahn the former two(AUC=0.822,P<0.05).Conclusion Whole-brain CTP parameters combined with clinical data within 24 h of onset of aSAH could be used to predict the occurrence of DCI during hospitalization,whole-brain CTP parameters during DCITW could be used to predict 3 months'poor prognosis.
3.Whole-brain CT perfusion at different time for predicting clinical outcomes of patients with aneurysmal subarachnoid hemorrhage
Lei FENG ; Chao ZHANG ; Pengzhan YIN ; Juan WANG ; Chen YANG ; Jinlong YUAN ; Yunfeng ZHOU
Chinese Journal of Medical Imaging Technology 2025;41(7):1085-1090
Objective To observe the value of whole-brain CT perfusion(CTP)parameters at different time and clinical data for predicting delayed cerebral ischemia(DCI)and 3-month poor prognosis in patients with aneurysmal subarachnoid hemorrhage(aSAH).Methods Totally 127 aSAH patients were retrospectively enrolled.Clinical and CTP data within 24 h of symptom onset and during DCI time window(DCITW)were collected.The patients were divided into DCI group(n=34)and non-DCI group(n=93)based on DCI occurred or not during hospitalization,also into poor outcome group(modified Rankin scale[mRS]≥3,n=36)and good outcome group(mRS≤2)based on 3-month's follow-up.Multivariate logistic regression was performed to select independent predictive factors among variates being significantly different between groups.Then receiver operating characteristic curve was drawn,and the area under the curve(AUC)was calculated to evaluate the predictive performance of logistic regression model.Results Patients'age,modified Fisher score(mFS),subarachnoid hemorrhage early brain edema score(SEBES)and mean flow extraction product(mFEP)within 24 h of onset were all identified as independent predictive factors of DCI,and the AUC of their combination for predicting DCI during hospitalization was 0.817.Patients' age and mFS within 24 h of onset,alternatively,World Federation of Neurosurgical Societies(WFNS)grade and mFEP during DCITW were all independent predictive predictors of 3 months' prognosis,and the combination of the latter two showed better predictive performance(AUC=0.922)tahn the former two(AUC=0.822,P<0.05).Conclusion Whole-brain CTP parameters combined with clinical data within 24 h of onset of aSAH could be used to predict the occurrence of DCI during hospitalization,whole-brain CTP parameters during DCITW could be used to predict 3 months'poor prognosis.
4.The preventive and therapeutic effect of Bushen Jiedu prescription on radiation induced sex hormone disorder
Xue ZHAO ; Yunshuang YANG ; Rong ZHANG ; Zhenkun KUANG ; Lei DU ; Lei YU ; Pengzhan SHI
Chinese Journal of Radiological Medicine and Protection 2017;37(8):565-569
Objective To investigate the preventive and therapeutic effect of Bushen Jiedu prescription on ionizing radiation induced sex hormone disorder.Methods Totally 72 adult rats with half male and half female were randonly divided into 6 groups,including control group,radiation group,Bushen Jiedu prescription group with male and female,with 12 rats in each group.After adaptive breeding for 2 d,the rats of Bushen Jiedu prescription group were given 0.2 ml water soluble granules of Bushen Jiedu prescription (1.38 g/ml) by gavage once a day for 10 days.At 11 d,the rats were irradiated by 5 Gy of 60Co γ-rays.24 h after radiation,6 rats in each group were executed to measure the level of sex hormone.The other rats were further gavaged with Bushen Jiedu prescription or its control once a day for 14 d,then were executed for sex hormone testing.Results At 1 d after radiation,the estrogen (E2) of female of Bushen Jiedu prescription group was significantly higher than that of radiation group (t =2.686,P < 0.01).Compared with control group,the levels of follicule-stimulating hormone (FSH) (t =4.305,4.642,P <0.01) of male and female,the levels of luteinizing hormone (LH) of male radiation group,and Bushen Jiedu prescription group were increased (t =4.537,2.336,P < 0.01).At 14 d after radiation,the levels of testosterone and luteinizing hormone in male rats of radiation group was higher than those in control group (t =-3.730,2.963,P < 0.05),and the levels of E2 and progesterone of female was lower than those in control group (t =-5.424,-3.178,-2.690,-3.215,P<0.01).Conclusions Ionizing radiation can induced sex hormone disorder,and Bushen Jiedu prescription can effectively inhibit this alteration,which indicates that Bushen Jiedu prescription is an ideal radiation protectant.
5.Impact of subtropical climate on frequency of ambulance use for trauma patients in a coastal area of China.
Yuqiang CHEN ; Yucheng LAI ; Jiajie KE ; Yuefeng CHEN ; Yuling XU ; Yuqin MA ; Jiayin YUAN ; Tian LIANG ; Pengzhan MAI ; Changmin LIN ; Yang XIE ; Keng HUANG
Chinese Journal of Traumatology 2015;18(3):141-146
PURPOSETo explore the impact of subtropical maritime monsoon climate on the frequency of ambulance use for trauma patients in a coastal region in China.
METHODStatistical analysis of data on ambulance use from the 120 Emergency Command Center in Shantou City, Guangdong Province, from January to December 2012 as well as daily meteorological data from a Shantou observatory was performed to determine how climatic factors (seasons, time, and weather) affect the frequency of ambulance use for trauma patients.
RESULTSThe daily ambulance use for trauma patients differed between spring and summer or autumn (p<0.05), between sunny and rainy days (p<0.05), and between cloudy and lightly or moderately rainy days (p<0.05).We found a linear correlation between daily maximum temperature and daily ambulance use for trauma patients (R² =0.103, p<0.05). In addition, there was significant difference in ambulance use between good and bad weather (p<0.05).
CONCLUSIONFrequency of ambulance use for trauma patients is affected by the subtropical maritime monsoon climate in the coastal region. Better weather contributes to increased daily frequency of ambulance use, which is the highest in autumn and lowest in spring.
Ambulances ; China ; Climate ; Humans ; Retrospective Studies ; Wounds and Injuries ; therapy

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