Structural optimization of lead compounds is a crucial step in drug discovery. One optimization strategy is to modify the molecular structure of a scaffold to improve both its biological activities and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties. One of the deep molecular generative model approaches preserves the scaffold while generating drug-like molecules, thereby accelerating the molecular optimization process. Deep molecular diffusion generative models simulate a gradual process that creates novel, chemically feasible molecules from noise. However, the existing models lack direct interatomic constraint features and struggle with capturing long-range dependencies in macromolecules, leading to challenges in modifying the scaffold-based molecular structures, and creates limitations in the stability and diversity of the generated molecules. To address these challenges, we propose a deep molecular diffusion generative model, the three-dimensional (3D) equivariant diffusion-driven molecular generation (3D-EDiffMG) model. The dual strong and weak atomic interaction force-based long-range dependency capturing equivariant encoder (dual-SWLEE) is introduced to encode both the bonding and non-bonding information based on strong and weak atomic interactions. Additionally, a gate multilayer perceptron (gMLP) block with tiny attention is incorporated to explicitly model complex long-sequence feature interactions and long-range dependencies. The experimental results show that 3D-EDiffMG effectively generates unique, novel, stable, and diverse drug-like molecules, highlighting its potential for lead optimization and accelerating drug discovery.

Objective To explore the effects of participatory diet nursing on nutritional status in patients with radical gastrectomy for gastric cancer. Methods From May 2014 to May 2016, 70 gastric cancer patients at Gastrointestinal Surgery of China-Japanese Friendship Hospital were selectod as subjects by purposive sampling. All of the patients were randomly divided into two groups, 35 cases in each group. Patients of the control group accepted routine nursing intervention. Patients of the observation group were treated with participatory diet nursing. Patients were assessed with the Patient-generated Subjective Global Assessment (PG-SGA) and the Adherence to Dietary Scale. Results The scores of PG-SGA in patients of the observation group were lower than those of the control group at discharge and 6 months after discharge with significant differences (P< 0.05). There was no significant difference in the score of PG-SGA of patients 12 months after discharge in two groups (P> 0.05). The score of Adherence to Dietary Scale of patients in the observation group were significantly higher than those in the control group at discharge, 6 and 12 months after discharge (P<0.05). Conclusions Participatory diet nursing contribute to improving the dietary adherence of gastric cancer patients and nutritional status, but the effects of it on long nutritional status remain to be seen.

Objective To observe the clinical effect and economic utility of self-designedvestlike dressing device in patients with breast cancer after the operation.Methods Sixty patients who met the inclusion criteria were randomly divided into the self-made vestlike dressing device group (the observation group) and the self-adhesive elastic bandage group (the control group),each with 30 cases.The quantity of postoperative drainage,the time of intubation,the rate of subcutaneous hydrops and flap necrosis,the degree of discomfort were compared between the two groups.Results The differences were found in the quantity of drainage the first and third day after the operation,the quantity of drainage from axillary approach and chest wall between the two groups (P ＜ 0.05).In the two groups,the quantity of drainage were respectively (562.1 ± 107.3) ml and (986.9.6 ± 208.1) ml; the time of intubation were respectively (9.8 ± 2.1) d and (13.0 ± 4.7) d ; the scores of comfort were respectively (1.4 ± 0.8) and (2.5 ± 0.7) on the first day after the operation,and were (1.4 ± 0.8) and (2.8 ± 0.6) on the third day after the operation; and the differences were statistically significant (t =-3.246,-2.422,-3.816,-4.457,respectively ;P ＜ 0.01).The fee and time of bandage were respectively (259.7 ± 36.0) yuan,(32.1 ± 5.8) s in the observation group,and were (430.2 ± 119.3) yuan,(85.3 ± 21.9) s in the control group,and the differences were statistically significant (t =-5.309,-8.82,respectively;P ＜ 0.01).The rate of subcutaneous hydrops was 33.3％ in the control group,and was significantly higher than 3.33％ in the observation group,and the difference was statistically significant (x2 =9.017,P ＜0.01).No the occurrence of flap necrosis was found in the two groups.Conclusions Application of self-made vestlike dressing device in patients with breast cancer after the operation can reduce the quantity of postoperative drainage,the time of intubation and the rate of subcutaneous hydrops,relieve the degree of discomfort in patients,and is worthy of clinical promotion.

Objective To investigate the diagnostic value of UL-16 binding protein 2 (ULBP-2,macrophage inhibitory cytokine-1 (MIC-1) for pancreatic cancer.Methods The serum samples of 152pancreatic cancer patients,20 precursors of pancreatic cancer,91 chronic pancreatitis patients and 96 age/sexmatched healthy persons were collected.The serum ULBP-2 and MIC-1 levels were determined by using the ELISA kit and were compared with level of CA19-9.A receiver operating characteristic (ROC) curve was constructed to evaluate their diagnostic values for pancreatic cancer.Results The serum levels of ULBP-2 in patients with pancreatic cancer,precursors of pancreatic cancer,chronic pancreatitis and healthy persons were (219.9 ± 182.5),(62.6 ± 11.4),(68.4 ± 36.8),(76.5 ± 40.9) μg/L,the corresponding values of MIC 1 were (3521.3±3903.4),(973.6±589.0),(959.6±879.0),(427.6±317.0) μg/L,while the corresponding values of CA19-9 were (1448.8 ± 3707.0),(12.0 ± 9.3),(38.2 ± 139.0),(7.7 ± 5.0)kU/L.The parameters in pancreatic cancer patients were significantly higher than those in control group (x2 =40.628,71.662,45.505,15.827,36.433,63.494,26.264,73.427,49.088,P ＜ 0.01).The area under ROC curves(AUC) of ULBP-2,MIC-1,CA19-9 were 0.909,0.864,0.818,and ULBP-2 was superior to CA19-9 and MIC-1,however the combined measurement of three markers produced the highest diagnostic yield(AUC =0.982).For early stage pancreatic diseases (precursors to pancreatic cancer and IA stage pancreatic cancer),AUC of ULBP-2,MIC-1,CA19-9 were 0.506,0.837,0.684,MIC-1 was superior to ULBP-2 and CA19-9,however the combined measurement of MIC-1 and CA19-9 produced the highest diagnostic yield(AUC =0.897).Conclusions Serum ULBP-2,MIC-1 levels are significantly elevated in pancreatic cancer patients.The combined measurement of ULBP-2,MIC-1 and CA 19-9 can increase the diagnostic yield for pancreatic cancer.

ted in a loss of cell fusion,which suggests the 928 site on G2 is crucial for cell fusion and the fusion peptide is likely on G2.

Objective:To investigate polymorphism of human leukocyte antigen (HLA)-DRB1 and -DQB1 genes in Bai ethnic group in Dali,Yunnan province.Methods:Polymerase chain reaction-sequence specific primers (PCR-SSP) were used to determine HLA-DRB1 and -DQB1 alleles in 124 unrelated healthy Bai ethnic individuals living in Eryuan County of the Dali Bai autonomous prefecture,Yunnan province.Results:Among all the 21 DRB1 alleles and 15 DQB1 alleles were identified,the predominant alleles were DRB1*1202(26.61%),DRB1*0901(13.89%) and DRB1*0803(9.92%) on DRB1 locus and DQB1*0301(31.45%),DQB1*0601(10.08%),DQB1*0401(8.06%)and DQB1*0502(8.06%)on DQB1 locus.The most common haplotypes were DRB1*1202-DQB1*0301(20.08%)and DRB1*0803-DQB1*0601(7.19%).Conclusion:The phylogenetic tree constructed according to the HLA-DRB1,-DQB1 allele frequencies of Bais with those of other 10 populations suggests that the Bai ethnic group belongs to the southern group of China,but it keeps genetic distance from others and the HLA genes exhibits a unique profile.This study would provide HLA polymorphism information of Bai for the future investigation on the disease related to the genetic polymorphism.

Objective:To evaluate the effect of segmental approach in the treatment of Angle class Ⅱ division 1 malocclusion.Methods:7 cases of classⅡ,division 1 maloclusion were treated.Upper first premolar and lower second premolars were extracted in all cases.Lower first molars were mesially moved by means of segmental arch. Cephalometric analysis was used to evaluate the effects of the treatment.Results:Facial profile improvement and lower anterior facial height maintenance were achieved.The occlusion plane angle,mandibular plane angle were well controlled with lower anterior teeth upright on the lower basal bone.All patients represented good mandible response.Conclusion:Segmental technique is a simple and effective approach in correcting class Ⅱ,division 1 maloclusion