1.Virtual screening and validation of small molecule inhibitors of Streptococcus mutans SrtA
Muyao LIU ; Xin XIA ; Peilin ZHUANG
Journal of Practical Stomatology 2025;41(2):214-221
Objective:The objective of this study was to search for targeted small molecule inhibitors of Sortase A(SrtA)of Streptococcus mutans(S.mutans),and to provide an experimental basis for the exploration of novel and effective anti-caries drugs.Methods:Using the crystal structure of SrtA enzyme of S.mutans UA159(PDB code:4TQX)as the receptor and amino acid Cys205 as the covalent binding site,we screened potential small molecule compounds from the natural small molecule drug-like molecule libraries of the compounds using molecular covalent docking technology and ADMET drug-forming filtration.The study screened small molecule compounds that inhibit adhesion without antibacterial effect,as determined by the minimum inhibitory concentration(MIC)and bacterial adhesion experiments.The binding modes and stabilities of the small molecule compounds were verified through molecular dynamics simulation.Results:A total of 20 small molecule compounds were selected by molecular co-valent docking technology and ADMET druggability filtration,among which AK-968/40369373 and AK-968/40385877 inhibited the adhesion of S.mutans better than trans-chalcone,and the difference was statistically significant(P<0.05).Molecular dynam-ics simulations confirmed that AK-968/40369373 and AK-968/40385877 could form stable covalent binding to SrtA.Conclusion:Virtual screening and validation are effective methods for selecting potential targeting inhibitors of SrtA.The small-molecule com-pounds AK-968/40369373 and AK-968/40385877 obtained in this study are expected to be used as small-molecule inhibitors tar-geting S.mutans SrtA.
2.Comparative efficacy of O-arm navigation versus C-arm guidance for anterior internal fixation in the management of Anderson-D′Alonzo type II odontoid fractures
Wentao JIANG ; Zhe SHAO ; Kai SU ; Long WANG ; Peilin LIU ; Liangbing GUO ; Qiangqiang PAN ; Qingde WANG
Chinese Journal of Trauma 2025;41(6):557-564
Objective:To compare the efficacy of O-arm navigation versus C-arm guidance for anterior internal fixation in the management of Anderson-D′Alonzo type II odontoid fractures.Methods:A retrospective cohort study was conducted to analyze the clinical data of 58 patients with Anderson-D′Alonzo type II odontoid fractures admitted to Zhengzhou Orthopedic Hospital between January 2017 and September 2024, including 35 males and 23 females, aged 18-57 years [(39.3±9.0)years]. Anderson-D′Alonzo type II fractures were further classified as type IIA in 25 patients and type IIB in 33. Twenty-seven patients underwent O-arm assisted anterior internal fixation (O-arm navigation group), while 31 received C-arm guided anterior internal fixation (C-arm guidance group). The two groups were compared in terms of the operative duration, intraoperative blood loss, success rate for one-time guidewire placement, and intraoperative radiation exposure (anteroposterior and lateral views). At 3 days postoperatively, screw placement accuracy was evaluated via CT in both groups. Additionally, neck disability index (NDI) and visual analogue scale (VAS) scores were assessed preoperatively, at 1 week, 3 months postoperatively, and at the last follow-up. Bone union time and complication rate were also analyzed.Results:All the patients were followed up for 6-20 months [(13.1±3.4)months]. The O-arm navigation group exhibited significantly shorter operative duration [(91.1± 8.9)minutes] and less intraoperative blood loss [(38.9±8.2)ml], compared with (103.3±14.5)minutes and (47.3±9.1)ml in the C-arm guidance group ( P<0.01). The success rate for one-time guidewire placement was 100% (27/27) in the O-arm navigation group, significantly higher than 52% (16/31) in the C-arm guidance group ( P<0.01). Intraoperative radiation exposure for patients in the O-arm navigation group was lower in both anteroposterior view [(11 612.6±1 603.6)μSv] and lateral views [(29 738.2±6 602.5)μSv], compared with (40 638.0±9 431.9)μSv and (47 152.0±11 759.3)μSv in the C-arm guidance group ( P<0.01). CT scans at 3 days postoperatively revealed a 100% (27/27) screw placement accuracy in the O-arm navigation group, compared with 65% (20/31) in the C-arm guidance group ( P<0.01). Before operation, at 1 weeks and 3 months postoperatively, and at the last follow-up, NDI scores were (48.4±7.8)%, (21.0±3.1)%, (14.4±2.4)%, and (13.9±2.3)% in the O-arm navigation group, while they were (47.4±7.6)%, (20.9±3.2)%, (14.1±2.0)%, and (13.8±1.4)% in the C-arm guidance group ( P>0.05); VAS scores were 6.0(6.0, 7.0)points, 4.0(3.0, 4.0)points, 2.0(1.0, 2.0)points, and 2.0(1.0, 2.0)points in the O-arm navigation group, while they were 7.0(6.0, 7.0)points, 4.0(3.0, 5.0)points, 2.0(1.0, 3.0)points, and 2.0(2.0, 2.0)points in the C-arm guidance group ( P>0.05). The NDI and VAS scores in both groups were significantly improved at 1 weeks and 3 months postoperatively, and at the last follow-up compared to those preoperatively ( P<0.05), and were furtherly improved at 3 months postoperatively and at the last follow-up compared to those at 1 weeks postoperatively ( P<0.05), with no significant differences between those at 3 months postoperatively and at the last follow-up ( P>0.05). No significant difference was found in bone union time between the two groups ( P>0.05). The complication rate in the O-arm navigation group was 4% (1/27), lower than 29% (9/31) in the C-arm guidance group ( P<0.05). Conclusions:Compared with C-arm guidance, O-arm assisted anterior internal fixation for Anderson-D′Alonzo type II odontoid fractures can reduce operative duration and intraoperative blood loss, improve the success rate for one-time guidewire placement and screw accuracy, and decrease radiation exposure and complication rate.
3.Comparative efficacy of O-arm navigation-assisted and freehand posterior pedicle screw fixation in the treatment of ankylosing spondylitis associated with lower cervical fractures in adults
Kai SU ; Wentao JIANG ; Zhe SHAO ; Peilin LIU ; Yongsheng KANG ; Zhenhui ZHANG ; Qingde WANG ; Wei MEI
Chinese Journal of Trauma 2025;41(7):645-652
Objective:To compare the efficacy of O-arm navigation-assisted and freehand posterior pedicle screw fixation in the treatment of ankylosing spondylitis (AS) associated with lower cervical fractures in adults.Methods:A retrospective cohort study was conducted to analyze the clinical data of 29 adult AS patients with lower cervical fractures admitted to Zhengzhou Orthopedic Hospital from June 2020 to September 2024, including 22 males and 7 females, aged 35-72 years [(52.3±11.1)years]. Injured segments involved C 5~6 in 6 patients, C 6 in 8, C 6~7 in 8, and C 7 in 7. Accirdubg to AO classification, the fracture was classified as type B3 in 22 patients and type C in 7. All the patients underwent posterior cervical pedicle screw fixation, among whom 15 patients were treated with navigation-assisted screw placement (navigation screw placement group, with 120 screws) and 14 with freehand technique (freehand screw placement group, with 112 screws). The two groups were compared in terms of the operative time, intraoperative blood loss, and postoperative drainage volume. The accuracy of screw placement, penetration rate of the pedicle cortex and fracture healing time were evaluated in the two groups. The Cobb angle before surgery and at 3 days after surgery and American Spinal Injury Association (ASIA) classification before surgery and at the last follow-up were recorded in the two groups. The visual analogue scale (VAS) score, Japanese Orthopedic Association (JOA) score and neck dysfunction index (NDI) before surgery, at 1 week, 3 months after surgery and at the last follow-up were compared between the two groups. The incidence of postoperative complications was also investigated. Results:All the patients were followed up for 6-57 months [(29.3±14.1)months]. The operation duration, intraoperative blood loss, and postoperative drainage volume were (166.0±31.4)minutes, (256.7±70.7)ml, and (91.0±14.4)ml in the navigation screw placement group, which were shorter or less than (219.29±31.7)minutes, (342.1±60.7)ml, and (123.2±20.7)ml in the freehand screw placement group ( P<0.01). The accuracy of screw placement in the navigation screw placement group was 98.3% (118/120) and penetration rate of the pedicle cortex was 5.8% (7/120), which were both superior to 89.3% (100/112) and 18.8% (21/112) in the freehand screw placement group ( P<0.01). No significant difference was detected in fracture healing time between the two groups ( P>0.05). There were no significant differences in the Cobb angle before surgery and at 3 days after surgery, as well as in the ASIA grading before surgery and at the last follow-up between the two groups ( P>0.05). The Cobb angle and ASIA classification at 3 days after surgery and at the last follow-up were improved compared with those before surgery ( P<0.05). Before surgery, at 1 week, 3 months after surgery, and at the last follow-up, the VAS scores were 8.0(7.0, 9.0)points, 4.0(3.0, 4.0)points, 2.0(1.0, 2.0)points, and 0.0(0.0, 1.0)points in the navigation screw placement group, which were not significantly different from 8.0(7.0, 9.0)points, 4.0(3.0, 4.0)points, 1.5(1.0, 2.0)points, and 0.0(0.0, 1.0)points in the freehand screw placement group ( P>0.05); the JOA scores were (7.5±1.4)points, (10.9±1.2)points, (13.2±1.5)points, and (15.7±1.0)points in the navigation screw placement group, which were not significantly different from (7.2±2.8)points, (10.1±3.2)points, (11.8±3.8)points, and (14.1±4.3)points in the freehand screw placement group ( P>0.05); the NDI were 48.0(44.0, 56.0)%, 30.0(30.0, 34.0)%, 18.0(16.0, 22.0)%, 8.0(6.0, 10.0)% in the navigation screw placement group, which were not significantly different from 44.0(40.0, 52.0)%, 30.0(29.0, 34.5)%, 17.0(16.0, 20.0)%, and 8.0(5.5, 10.0)% in the freehand screw placement group ( P>0.05). The VAS scores, JOA scores, and NDI were improved at 1 week, 3 months after surgery, and at the last follow-up in both groups, compared to those before surgery and they were gradually improved with the passage of the follow-up time ( P<0.05). One patient in the navigation screw placement group developed postoperative pulmonary infection and recovered after symptomatic treatment, with an incidence of complications 7% (1/15). Two patients in the freehand screw placement group had postoperative cerebrospinal fluid leakage and dural rupture and recovered after symptomatic treatment, with an incidence of complications 14% (2/14). Throughout the follow-up period, no complications such as screw breakage, implant loosening, or loss of correction were found in either group. Conclusion:Compared with freehand screw placement, the O-arm navigation system-assisted posterior pedicle screw fixation in the treatment of AS associated with lower cervical fractures in adults demonstrates significant advantages, including reduced operative time, decreased intraoperative blood loss and postoperative drainage volume, improved accuracy of screw placement, and reduced penetration rate of the pedicle cortex.
4.Comparative efficacy of whole-process visualization system-assisted pedicle screw internal fixation and free-hand pedicle screw internal fixation in the treatment of thoracolumbar burst fracture without neurologic symptoms
Wentao JIANG ; Wei MEI ; Qiangqiang PAN ; Zhe SHAO ; Peilin LIU ; Zhenhui ZHANG ; Kai SU ; Yongsheng KANG ; Qingde WANG
Chinese Journal of Trauma 2025;41(2):157-163
Objective:To compare the efficacy of whole-process visualization system-assisted pedicle screw internal fixation and free-hand pedicle screw internal fixation in the treatment of thoracolumbar burst fracture (TLBF) without neurologic symptoms.Methods:A retrospective cohort study was conducted to analyze the clinical data of 64 patients with TLBF without neurologic symptoms admitted to Zhengzhou Orthopedic Hospital from December 2020 to October 2022, including 41 males and 23 females, aged 23-52 years [(42.1±6.6)years]. The injured vertebrae involved T 11 in 26 patients, T 12 in 17, L 1 in 12, and L 2 in 9. The Wiltse approach was used in all the patients, 31 of whom were treated with pedicle screw internal fixation assisted by the whole-process visualization system (visualization system-assisted screw placement group) and 33 of whom were treated with free-hand pedicle screw internal fixation (free-hand screw placement group). The two groups were compared in terms of operation time, single screw placement time, intraoperative blood loss, intraoperative total radiation dose and total length of hospital stay. The accuracy of pedicle screw placement and penetration rate of the pedicle cortex were evaluated in the two groups. The Cobb angle and lumbar visual analogue scale (VAS) before surgery, at 1 week, 3 months after surgery and at the last follow-up were compared between the two groups. The incidence of postoperative complications was also investigated. Results:All the patients were followed up for 10-33 months [(17.5±4.8)months]. The operation time was (106.9±11.8)minutes in the visualization system-assisted screw placement group, shorter than (121.3±11.4)minutes in the free-hand screw placement group ( P<0.01). The single screw placement time was (9.1±1.0)minutes in the visualization system-assisted screw placement group, shorter than (11.7±1.5)minutes in the free-hand screw placement group ( P<0.01). The total radiation dose was (10.4±2.4)mGy in the visualization system-assisted screw placement group, lower than (51.8±7.2)mGy in the screw placement group ( P<0.01). There was no significant difference in intraoperative blood loss or total length of hospital stay between the two groups ( P>0.05). The accuracy of pedicle screw placement was 96.6% (197/204) in the visualization system-assisted screw placement group, significantly higher than 89.3% (191/214) in the free-hand screw placement group ( P<0.01). Both groups showed significant improvements in Cobb angle and VAS scores at 1 week, 3 months after surgery, and at the last follow-up ( P<0.05). There were no significant differences in Cobb angle or VAS scores between the two groups at each time point ( P>0.05). In the visualization system-assisted screw placement group, one patient had incision infection at 4 days after operation, which was cured with antibiotics. One patient in the free-hand screw placement group developed the symptoms of nerve root irritation at 2 days after surgery, which disappeared at 7 days after revision. There was no significant difference in the incidence of complications between the two groups ( P>0.05). During the follow-up, no patients had broken screws, loosening of internal fixation, or loss of correction in either group. Conclusions:Compared with free-hand pedicle screw internal fixation, the whole-process visualization system-assisted pedicle screw internal fixation in the treatment of TLBF without neurologic symptoms can shorten the time of operation and screw placement, reduce the radiation dose, and improve the accuracy of pedicle screw placement, suggesting that it is a safer and more effective auxiliary method for pedicle screw placement.
5.Analysis of the therapeutic effect of asymmetric T 1 pedicle osteotomy in the treatment of stiff cervical thoracic lateral kyphosis deformity
Zhenhui ZHANG ; Qiangqiang PAN ; Long WANG ; Wentao JIANG ; Kai SU ; Peilin LIU ; Wei MEI ; Qingde WANG
Chinese Journal of Surgery 2025;63(5):406-412
Objective:To analyze the clinical efficacy of asymmetric T 1 transpedicular wedge resection Smith-Petersen osteotomy (T 1 SPO) in the treatment of stiff cervical thoracic lateral kyphosis deformity. Methods:This is a retrospective case series study. The clinical data of nine patients with stiff cervical thoracic kyphosis who underwent asymmetric T 1 SPO corrective treatment from June 2012 to October 2022 were collected. There were 7 males and 2 females, aged 45 to 68 years. The surgery time, intraoperative blood loss, and complications were recorded. The chin brow vertical angle (CBVA), cervical thoracic kyphosis Cobb angle, cervical thoracic scoliosis Cobb angle, and cervical thoracic sagittal axis (C 2-T 1 sagittal vertical axis, SVA) before surgery, after surgery, and at the last follow-up were measured and the correction rates were calculate. Results:All 9 patients successfully completed the surgery. The operation time ranged from 245 to 320 minutes, and the intraoperative blood loss was 1 400 to 2 200 ml. All patients were followed up for 24 to 48 months. The preoperative CBVA was 93.7° to 112.0°, which improved to 25.2° to 31.7° at the last follow-up, with an correction rate of 73.4%. The preoperative cervicothoracic kyphosis Cobb angle was -57.0° to -16.6°, which improved to 10.3° to 18.5° at the last follow-up, with an correction rate of 166.7%. The preoperative scoliosis Cobb angle was 13.0° to 16.5°, which improved to 2.2° to 3.8° at the last follow-up, with an correction rate of 84.9%. The preoperative SVA was 7.8 to 12.5 cm, which improved to 4.5 to 6.8 cm at the last follow-up, with an correction rate of 42.3%. One patient experienced numbness and weakness in the left hand after surgery, which recovered after 3 months. One patient had poor healing of the surgical incision, which healed after symptomatic treatment. During the follow-up, the coronal and sagittal balance of all patients was maintained, and no other neurological complications occurred. There were no cases of screw loosening, broken screws, or broken rods, or other internal fixation failures.Conclusion:The application of asymmetric T 1 SPO technique in the treatment of stiff cervical thoracic lateral kyphosis deformity can achieve relatively satisfactory correction effects.
6.Comparison of the effects of three time series models in predicting the trend of erythrocyte blood demand
Yajuan QIU ; Jianping ZHANG ; Jia LUO ; Peilin LI ; Mengzhuo LUO ; Qiongying LI ; Ge LIU ; Qing LEI ; Kai LIAO
Chinese Journal of Blood Transfusion 2025;38(2):257-262
[Objective] To analyse and predict the tendencies of using erythrocyte blood in Changsha based on the autoregressive integrated moving average (ARIMA) model, long short-term memory (LSTM) and ARIMA-LSTM combination model, so as to provide reliable basis for designing a feasible and effective blood inventory management strategy. [Methods] The data of erythrocyte usage from hospitals in Changsha between January 2012 and December 2023 were collected, and ARIMA model, LSTM model and ARIMA-LSTM combination model were established. The actual erythrocyte consumption from January to May 2024 were used to assess and verify the prediction effect of the models. The extrapolation prediction accuracy of the models were tested using two evaluation indicators: mean absolute percentage error (MAPE) and root mean square error (RMSE), and then the prediction performance of the model was compared. [Results] The RMSE of LSTM model, optimal model ARIMA(1,1,1)(1,1,1)12 and ARIMA-LSTM combination model were respectively 5 206.66, 3 096.43 and 2 745.75, and the MAPE were 18.78%,11.54% and 9.76% respectively, which indicated that the ARIMA-LSTM combination model was more accurate than the ARIMA model and LSTM model, and the prediction results was basically consistent with the actual situation. [Conclusion] The ARIMA-LSTM model can better predict the clinical erythrocyte consumption in Changsha in the short term.
7.Construction of a nomogram identification model for the risk of bipolar depression
Yongyan DENG ; Xiaoyi TIAN ; Tingting ZHANG ; Peilin XU ; Jiana MUHAI ; Liang ZHOU ; Yueqin HUANG ; Zhaorui LIU
Chinese Mental Health Journal 2025;39(7):577-584
Objective:To explore the differences in sociodemographic and clinical characteristics between pa-tients with unipolar depression bipolar depression and to establish a nomogram for identifying bipolar depression.Methods:Using data from the China Mental Disorders Cohort Study,the sociodemographic and clinical characteristics of 2 643 patients with unipolar depression and 250 patients with bipolar depression diagnosed accord-ing to the criteria of the Diagnostic and Statistical Manual of Mental Disorders,Fifth Edition(DSM-5)were includ-ed to compare their sociodemographic and clinical characteristics.These characteristics included general demograph-ic information,disease-related information,clinical examination results,and the severity of the disease assessed with the Global Assessment of Functioning(GAF)and Hamilton Depression Rating Scale.Logistic regression analysis was employed to identify factors influencing bipolar depression,and a nomogram was constructed for its identifica-tion.Results:The risk factors for bipolar depression included being male(OR=1.48),being employed(OR=1.38),having non-melancholic features during episodes(OR=2.33),a Body Mass Index ranging from normal to obese(OR=2.48,2.49,4.65),psychotic features(OR=2.14),mixed episode(OR=9.36),comorbid physical diseases(OR=2.47),four or more depressive episodes(OR=1.67),earlier age of onset(OR=0.95),longer ill-ness duration(OR=1.03),and higher GAF scores(OR=1.02).The nomogram model achieved an AUC of 0.81(95%CI:0.78-0.84).The Hosmer-Lemeshow test result was x2=6.96(P>0.05),indicating good model fit.The calibration curve showed good performance.The decision curve analysis revealed that the nomogram pro-vides significant clinical benefit when the risk of bipolar depression was within the range of 0 to 0.9.Conclusion:The nomogram established based on the identified sociodemographic and clinical factors can accurately assess the risk of bipolar depression,providing a useful tool for early identification and intervention.
8.Percutaneous vertebroplasty with measured saturated bone cement injection for elderly patients with stage Ⅱ Kümmell's disease: a feasibility and clinical efficacy analysis
Liangbing GUO ; Baotian LI ; Long WANG ; Wentao JIANG ; Peilin LIU ; Kai SU ; Zhe SHAO ; Qingde WANG ; Wei MEI
Chinese Journal of Orthopaedic Trauma 2025;27(4):305-313
Objective:To investigate the feasibility and clinical efficacy of percutaneous vertebroplasty (PVP) with measured saturated bone cement injection in the treatment of elderly patients with stage Ⅱ Kümmell's disease.Methods:A retrospective analysis was conducted to analyze the clinical data of the 41 elderly patients with stage Ⅱ Kümmell's disease who had been treated at Department of Spinal Orthopedics, Zhengzhou Orthopedic Hospital from June 2017 to June 2023 by PVP with bone cement injection into the intravertebral vacuum cleft. According to the amount of bone cement injected, the patients were divided into a saturated volume group (bone cement injection metered ≥ 150% of the cleft volume preoperatively measured) in which there were 21 cases, 4 males and 17 females, aged (78.4±5.2) years and a conventional volume group (bone cement injection metered was 100% to 120% of the cleft volume preoperatively measured) in which there were 20 cases, 6 males and 14 females, aged (79.5±7.4) years. The operative time, vacuum cleft volume measured, actual volume of bone cement injected, and percentage of bone cement injected were compared between the 2 groups. Visual analogue scale (VAS) for pain and Oswestry disability index (ODI) were compared between preoperation, postoperative 3 days, and the final follow-up in the 2 groups, as well as between the 2 groups. Cement leakage and other complications were documented.Results:The differences in the preoperative general data were not statistically significant between the 2 groups, indicating comparability ( P>0.05). All the 41 elderly patients successfully completed their surgery. Follow-up time was (18.1±3.3) months. The operative time [(39.7±7.5) min], actual volume of bone cement injected [(5.6±0.9) mL], and percentage of bone cement injected (1.8%±0.3%) in the saturated volume group were all significantly greater than those in the conventional volume group [(35.5±4.9) min, (4.4±1.0) mL, and 1.2%±0.1%] ( P<0.05). Postoperatively, the incisions healed completely in all patients, with no such complications as cement-related adverse reactions. Cement leakage occurred in 2 patients in the conventional volume group, leading to lumbar pain or discomfort after activity, which was relieved by cement reinforcement and nail-rod internal fixation. VAS pain scores and ODIs at 3 d postoperatively and at the final follow-up were significantly improved in all patients compared with preoperation ( P<0.05). At the final follow-up, both VAS pain score and ODI in the saturated volume group improved significantly greater than those in the conventional volume group ( P<0.05). None of the patients had complications like cement displacement at the final follow-up. Conclusion:PVP with measured saturated bone cement injection into the intravertebral vacuum clefts is a safe and effective treatment for stage Ⅱ Kümmell's disease in elderly patients, offering a new minimally invasive option.
9.Construction of a nomogram identification model for the risk of bipolar depression
Yongyan DENG ; Xiaoyi TIAN ; Tingting ZHANG ; Peilin XU ; Jiana MUHAI ; Liang ZHOU ; Yueqin HUANG ; Zhaorui LIU
Chinese Mental Health Journal 2025;39(7):577-584
Objective:To explore the differences in sociodemographic and clinical characteristics between pa-tients with unipolar depression bipolar depression and to establish a nomogram for identifying bipolar depression.Methods:Using data from the China Mental Disorders Cohort Study,the sociodemographic and clinical characteristics of 2 643 patients with unipolar depression and 250 patients with bipolar depression diagnosed accord-ing to the criteria of the Diagnostic and Statistical Manual of Mental Disorders,Fifth Edition(DSM-5)were includ-ed to compare their sociodemographic and clinical characteristics.These characteristics included general demograph-ic information,disease-related information,clinical examination results,and the severity of the disease assessed with the Global Assessment of Functioning(GAF)and Hamilton Depression Rating Scale.Logistic regression analysis was employed to identify factors influencing bipolar depression,and a nomogram was constructed for its identifica-tion.Results:The risk factors for bipolar depression included being male(OR=1.48),being employed(OR=1.38),having non-melancholic features during episodes(OR=2.33),a Body Mass Index ranging from normal to obese(OR=2.48,2.49,4.65),psychotic features(OR=2.14),mixed episode(OR=9.36),comorbid physical diseases(OR=2.47),four or more depressive episodes(OR=1.67),earlier age of onset(OR=0.95),longer ill-ness duration(OR=1.03),and higher GAF scores(OR=1.02).The nomogram model achieved an AUC of 0.81(95%CI:0.78-0.84).The Hosmer-Lemeshow test result was x2=6.96(P>0.05),indicating good model fit.The calibration curve showed good performance.The decision curve analysis revealed that the nomogram pro-vides significant clinical benefit when the risk of bipolar depression was within the range of 0 to 0.9.Conclusion:The nomogram established based on the identified sociodemographic and clinical factors can accurately assess the risk of bipolar depression,providing a useful tool for early identification and intervention.
10.Virtual screening and validation of small molecule inhibitors of Streptococcus mutans SrtA
Muyao LIU ; Xin XIA ; Peilin ZHUANG
Journal of Practical Stomatology 2025;41(2):214-221
Objective:The objective of this study was to search for targeted small molecule inhibitors of Sortase A(SrtA)of Streptococcus mutans(S.mutans),and to provide an experimental basis for the exploration of novel and effective anti-caries drugs.Methods:Using the crystal structure of SrtA enzyme of S.mutans UA159(PDB code:4TQX)as the receptor and amino acid Cys205 as the covalent binding site,we screened potential small molecule compounds from the natural small molecule drug-like molecule libraries of the compounds using molecular covalent docking technology and ADMET drug-forming filtration.The study screened small molecule compounds that inhibit adhesion without antibacterial effect,as determined by the minimum inhibitory concentration(MIC)and bacterial adhesion experiments.The binding modes and stabilities of the small molecule compounds were verified through molecular dynamics simulation.Results:A total of 20 small molecule compounds were selected by molecular co-valent docking technology and ADMET druggability filtration,among which AK-968/40369373 and AK-968/40385877 inhibited the adhesion of S.mutans better than trans-chalcone,and the difference was statistically significant(P<0.05).Molecular dynam-ics simulations confirmed that AK-968/40369373 and AK-968/40385877 could form stable covalent binding to SrtA.Conclusion:Virtual screening and validation are effective methods for selecting potential targeting inhibitors of SrtA.The small-molecule com-pounds AK-968/40369373 and AK-968/40385877 obtained in this study are expected to be used as small-molecule inhibitors tar-geting S.mutans SrtA.

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