With the rapid development of artificial intelligence technology,small molecule generation models have emerged as a significant research direction in the field of drug discovery.These models,including Generative Adversarial Networks(GANs),Variational Autoencoders(VAEs),and diffusion models,have proven to possess remarkable capabilities in optimizing drug properties and generating complex molecular structures.This article comprehensively analyzes the application of the aforementioned advanced technologies in the drug discovery process,demonstrating how they supplement and enhance traditional drug design methods.At the same time,it addresses the challenges facing current methods in terms of data quality,model complexity,computational cost,and generalization ability,with a prospect of future research directions.

Objective To explore the effect of personality characteristics on the facial esthetic satisfaction of edentulous patients,in order to provide reference for improving esthetic satisfaction after complete denture restoration.Methods Twenty-two edentulous sub-jects were randomly selected.Before complete denture treatment,the emotional stability of patients was assessed by Eysenck personality questionnaire N scale score(EPQ-N).Before and three months after treatment,patients completed the orofacial esthetic questionnaire,and 3D stereophotogrammetry was performed to evaluate the changes in facial appearance.In addition,multiple linear regression model was established by using N scale score,changes in facial appearance and facial esthetic satisfaction score.Results After complete denture treatment,the difference in the ratio of the middle and lower parts of the face between patients and the normal group was re-duced by(3.85±2.63)%,and the difference of the nasolabial angle between patients and the normal group was reduced by(6.66°±5.39°).The multiple linear regression model showed that N scale score and changes of the differencein the facial proportion between edentulous subjects and normal population were influencing factors of patients'esthetic satisfaction on the facial appearance,and the N scale score and changes of the difference inthe nasolabial anglebetween patients and normal population were influencing factors of the patients'aesthetic satisfaction on the facial profile.Moreover,the effect of two independent variables(N scale score and facial soft tissue change)on the aesthetic satisfaction of facial appearance and facial profile was statistically significant(P＜0.001).Furthermore,when the N score increased,the patients'aesthetic satisfaction on the facial appearance and facial profile decreased(B＜0).Conclusion Personality can affect the aesthetic satisfaction of edentulous patients.Consequently,we should take reasonable measures for patients with different personality in the process of complete denture restoration,so as to achieve the goal of improving patients'aesthetic satisfaction.

Objective To evaluate the application efficacy of SpyGlass endoscopic direct visualization system in management of complex biliary complications after orthotopic liver transplantation. Methods Clinical data of 369 adult patients with biliary complications after orthotopic liver transplantation who received endoscopic retrograde cholangiopancreatography (ERCP) for the first time were retrospectively analyzed. Preoperative conditions, intraoperative manifestations, treatment outcomes and complications of patients treated with SpyGlass system were analyzed. Results Fifty-six patients were treated with SpyGlass system. The main preoperative symptoms included abdominal discomfort in 38 cases, fever in 8 cases, jaundice in 6 cases and skin itching in 4 cases. Ultrasound examination in 18 patients indicated common bile duct stenosis and significant intrahepatic bile duct dilatation. Preoperative magnetic resonance cholangiopancreatography (MRCP) of 56 patients revealed that 36 cases were diagnosed with common bile duct stenosis complicated with stones, 16 cases of common bile duct stenosis alone and 4 cases of suspected tumors. All patients had definite indications for SpyGlass system treatment. Among 56 patients treated with SpyGlass system, 34 cases were diagnosed with anastomotic stricture complicated with stones, 12 cases of anastomotic stricture alone, 1 case of biliary stone and 4 cases of tumors. Among 48 cases who were successfully treated, the levels of alanine aminotransferase, aspartate aminotransferase, γ-glutamyltransferase, alkaline phosphatase and total bilirubin at postoperative 48 h were all significantly lower than preoperative levels (all P<0.05). No severe complications occurred in 56 patients treated with SpyGlass system. Conclusions Use of SpyGlass system may significantly increase success rate and guarantee surgical safety in the treatment of complex biliary complications after liver transplantation, which is worthy of promotion and application.

Objective:To evaluate the clinical efficacy of PTCD and ERCP combined with T tube in the perioperative period of biliary anastomosis in patients with moderate to severe obstructive jaundice.Methods:The data of 93 patients with moderate obstructive jaundice who met the inclusion criteria and planned to undergo cholangiojejunostomy (including reconstruction after pancreaticoduodenectomy) in Shuguang Hospital Affiliated to Shanghai University of traditional Chinese medicine from March 2015 to December 2021 were collected. According to the perioperative drainage strategy, 54 cases were divided into PTCD group and 39 cases were divided into ERCP combined with intraoperative T-tube drainage group. Retrospective cohort method was used to analyze the bile duct diameter, postoperative hospital stay, operation cost, time of jaundice reduction, degree of jaundice reduction, average postoperative bile loss, postoperative bile leakage, abdominal infection of the two groups. The measurement data were expressed as mean ± standard deviation( ± s), and t test was used for comparison between groups. The data of skewed distribution were represented by M( Q1, Q3), and nonparametric rank sum test was used. Chi-square test was used for counting data. Results:The preoperative yellowing reduction time, operation cost, mean bile loss 7 days after operation, time to remove biliary drainage tube, and postoperative hospital stay in PTCD group were (5.9±3.1) d, (59 846.3±9 129.7) yuan, 210.0(170.0, 325.0) mL/d, (18.4±5.6) d, and(10.7±4.4) d, respectively, while those in ERCP group were (9.5±4.4) d, (77 833.1±12 164.5) yuan, 285.0(225.0, 370.0) mL/d, (41.4±17.2) d and(15.3±5.6) d, respectively. The difference between the two groups was statistically significant ( P<0.05). There was no significant difference between the two groups in general condition before drainage, cholangitis and hemorrhage after drainage, degree of jaundice reduction, bile leakage after surgery, abdominal infection, etc. Conclusions:When performing biliary enterostomy in patients with moderate or above obstructive jaundice, PTCD and ERCP combined with intraoperative T-tube drainage are effective means to improve the safety of perioperative period. PTCD has some advantages in reducing jaundice efficiency, operation cost and rapid postoperative rehabilitation.

Objective To evaluate the effect of sevoflurane combined with propofol anesthesia on the postoperative expression of nuclear heterogeneous ribonucleoprotein A2 (hnRNPA2) in brain tissues of rats with mild cognitive impairment (MCI).Methods Male Sprague-Dawley rats,aged 16-18 months,were anesthetized with pentobarbital sodium.MCI was induced by ligation of bilateral common carotid arteries after anesthesia.Forty-eight rats with MCI were divided into 4 groups (n =12 each) using a random number table method:sham operation group (SH group),sevoflurane anesthesia group (S group),propofol anesthesia group (P group),and sevoflurane combined with propofol anesthesia group (SP group).Group S inhaled 3％ sevoflurane.Propofol was intravenously infused at a rate of 40 mg · kg-1 · h-1 in group P.In group SP,1.7％ sevoflurane was inhaled,and propofol 20 mg· kg-1 · h-1 was intravenously infused.The anesthesia time was 3 h in the three groups.After disappearance of eyelash reflex,open reduction and internal fixation was performed after tibial fracture was induced.Y-maze test was performed at 7 days after operation,and the percentage of time of staying at novel arm was calculated.The open field test was performed,and the total activity distance and time of staying at the central region were recorded.Then the rats were sacrificed,and brain tissues were obtained for determination of the expression of hnRNAP2 and γ-aminobutyric acid receptor A1 subunit (GABAA-α1) in hippocampus by immunofluorescence and Western blot,respectively.Results Compared with SH group,the percentage of time of staying at novel arm was significantly decreased,the expression of hnRNPA2 in the hippocampus was up-regulated,and the expression of GABAA-α1 was down-regulated in S and P groups,and the expression of hnRNPA2 in the hippocampus was up-regulated (P＜0.05),and no significant change was found in the percentage of time of staying at novel ann or expression of GABAA-α1 in SP group (P＞ 0.05).Compared with S group or P group,the percentage of time of staying at novel arm was significantly increased,the expression of hnRN-PA2 in the hippocampus was down-regulated,and the expression of GABAA-α1 was up-regulated in SP group (P＜0.05).There was no significant difference in the total distance or time of staying at the central region among the four groups (P＞ 0.05).Conclusion The mechanism by which sevoflurane combined with propofol anesthesia does not aggravate the postoperative cognitive dysfunction may be related to up-regulating the expression of hnRNPA2 in brain tissues and maintaining GABAA-α1 stable in rats with MCI.

Objective: To study the relationship between dilated cardiomyopathy and nuclear lamina protein (LMNA) gene mutation in Kazak ethnics at Xinjiang area.
Methods: A Kazak familial dilated cardiomyopathy (FDCM) with 31 members was studied. In addition, 160 patients with idiopathic dilated cardiomyopathy (IDCM) with 160 healthy controls were enrolled in our study, and they were divided into 4 groups: IDCM-Kazak, IDCM-Han and Control-Kazak, Control-Han.n=80 in each group. Peripheral blood DNA were extracted, 12 exons with nearby introns of LMNA gene were detected by PCR and the ampliifed products were sequenced and compared with the standard template of CHROMAS and BLAST software to identify mutation sites. LMNA mutation in both Kazak and Han IDCM patients were investigated.
Results: A novel LMNA mutation (insC, CGG→CCG) at exon 7 was identiifed in a FDCM proband, it caused an amino acid substitution as Arg to Pro, and a known LMNA polymorphism loci rs4641 (c.1362C>T His454His) was fund at exon 10. In addition, LMNA polymorphism loci rs4641 genotype distribution (χ2=5.16,P=0.036) and allele frequency (χ2=4.50,P=0.034) were statistically different between IDCM-Kazak group and Control-Kazak group; while such differences were no statistic meaning between IDCM-Han group and Control-Han group. Logistic regression analysis indicated that LMNA polymorphism loci rs4641 was related to IDCM occurrence in Kazak ethnics (P=0.025, OR=0.412, 95% CI 0.189-0.896).
Conclusion: LMNA polymorphism loci rs4641 was related to IDCM in Kazak ethnics at Xinjiang area, which might be susceptible loci for IDCM occurrence.

OBJECTIVETo assess the association of VKORC1 gene -1639G/A polymorphism with atrial fibrillation (AF) in ethnic Uygurs and Hans from Xinjiang.

METHODSThe above polymorphism was detected among 100 Uygur and 102 Han AF patients and 103 Uygur and 111 Han subjects that have no AF with polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP) method.

RESULTSA statistically significant difference was detected between the patient and control groups of Uygur origin in terms of genotypic and allelic frequencies (P<0.05). Logistic regression analysis also indicated the -1639G/A polymorphism as an independent risk factor for AF in Uygur population (OR=2.085, 95% CI: 1.067-4.072, P=0.031). No similar statistical difference was found between the patient and control groups of Han origin (P>0.05).

CONCLUSIONThe -1639G/A polymorphism of VKORC1 gene is associated with AF in the Uygur population but not in Hans.

Adult ; Aged ; Asian Continental Ancestry Group ; ethnology ; genetics ; Atrial Fibrillation ; ethnology ; genetics ; Base Sequence ; China ; ethnology ; Female ; Humans ; Male ; Middle Aged ; Molecular Sequence Data ; Polymorphism, Single Nucleotide ; Vitamin K Epoxide Reductases ; genetics

Objective: To explore the relationship between atrial MMP-9 with its inhibitor (TIMP-1), anti-apoptosis gene (BCL-2) with apoptosis gene (BAX) and the aging with atrial remodeling in experimental dog model during atrial ifbrillation (AF), in order to better deal with the aging caused AF.
Methods: The experimental dogs were divided into 4 groups: ①Adult with sinus rhythm (ASR) group, ②Elder with sinus rhythm (ESR) group and③Adult with AF (AAF) group,④Elder with AF (EAF) group. n=7 in each group. Chronic AF model was induced by rapid and persistent atrial pacing. The mRNA and protein expressions of MMP-9, TIMP-1 and BCL-2, BAX were measured by real time quantitative RT-PCR and Western blot analysis. The cellular ultra structural remodeling was examined by optical/electron microscopy, and the apoptosis index was determined by TUNEL method,
Results: Compared with adult dogs, the elder dogs showed obviously increased expressions of MMP-9, BAX, and decreased expressions of TIMP-1, BCL-2, all P<0.05. Compared with SR gods, the AF dogs presented up-regulated expressions
of MMP-9, BAX, all P<0.05, and down-regulated expressions of TIMP-1, BCL-2, all P<0.05, such changes were most obvious in elder AF dogs. Accompanying with the aging and AF, the degree of atrial ifbrosis, cellular ultra structure and the apoptosis index were changed with the statistic meaning.
Conclusion: The abnormal expressions of MMP-9/TIMP-1 and BCL-2/BAX might be one of the molecular mechanisms for aging caused AF in experimental dog model.

Objective To evaluate the etiology and CT features of thoracic lymphadenopathy in patients with acquired immunodeficiency syndrome (AIDS).Methods CT features of thoracic lymphadenopathy in 178 AIDS patients were retrospectively analyzed.Results Of 668 AIDS patients with thoracic lymphadenopathy,174 were proved to be infections including Penicilliosis marneffei (n =117),tuberculosis (n =42),cryptococcosis (n =10) and non-tuberculous mycobacteria (n =5).Four were proved to be tumors including 3 Kaposi's sarcomas and 1 lymphoma.The enlarged mediastinal and hilar lymph node presented as homogeneous soft-tissue density in 140 patients,with central low attenuation in 29 patients,as extreme low attenuation in 9 patients on plain CT scan and showed homogeneous enhancement in 28 patients,rim enhancement in 19 patients,non enhancement in 2 patients on enhanced CT scan.Accompanied CT findings included diffuse pulmonary micro-nodules (n =45),primary complex or similar primary complex (n =13),pleural effusion (n =59),pericardial effusion (n =24),sandwich sign in the small bowel mesentery (n =31).The CT findings of penicilliosis marneffei and tuberculosis were compared with chisquare test.There were significant differences on homogeneous soft-tissue density,central low attenuation,homogeneous enhancement,rim enhancement,diffuse pulmonary micro-nodules,primary complex or similar primary complex,sandwich sign,pleural effusion (x2 =32.62,43.82,12.13,15.72,11.76,11.06,5.44,4.07,P ＜ 0.05).Conclusions Thoracic lymphadenopathy can be caused by infections and tumors in AIDS.CT plays an important role for the differential diagnosis.

Microbial fuel cell (MFC) is a new technology that can recover energy from biomass with simultaneous waste treatment. This technique has been developed fast in recent years in combining with environmental techniques such as wastewater treatment, degradation of toxic pollutants and desalination. With the increase of solid waste, applying MFC in composting is promising due to its property of waste disposal with simultaneous energy generation. In this paper, the microbial community of MFCs during composting was summarized. Four major influencing factors including electrodes, separators, oxygen supplement and configurations on the performance of composting MFCs were discussed. The characteristics of composting MFC as a new technique for reducing solid waste were as follows: high microbial biomass resulted in the high current density; adaptable to different environmental conditions; self-adjustable temperature with high energy efficiency; the transportation of proton from anode to cathode were limited by different solid substrates.
Bioelectric Energy Sources ; microbiology ; trends ; Electricity ; Electrodes ; Refuse Disposal ; methods