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As one of the traditional computer simulation techniques, molecular simulation can intuitively display and quantify molecular structure and explain experimental phenomena from the microscopic molecular level. When the simulation system increases, the amount of calculation will also increase, which will cause a great burden on the simulation system. Coarse-grained molecular dynamics is a method of mesoscopic molecular simulation, which can simplify the molecular structure and improve computational efficiency, as a result, coarse-grained molecular dynamics is often used when simulating macromolecular systems such as drug carrier materials. In this article, we reviewed the recent research results of using coarse-grained molecular dynamics to simulate drug carriers, in order to provide a reference for future pharmaceutical preparation research and accelerate the entry of drug research into the era of precision drug design.
Subject(s)
Molecular Dynamics Simulation , Drug CarriersABSTRACT
Objective Deletion detection and annotation of 18 lines from the population of specific chromosome 1 substitution strains ( PCSSs) derived from Chinese wild mice based on whole genome re-sequencing data. Methods Whole genome re?sequencing of the 18 lines were performed on the Illumina Hiseq platform. SpeedSeq software was used to detect the deletion after read alignment. Further annotation was obtained using SnpEff software. Results 13803 dele?tions were identified among the 18 lines, the length of deletion was ranged from 51bp to 70 kb, among them nearly 50%were less than 500 bp. Through functional annotation,we found most of the variants were located in intronic (50. 361%) and intergenic (28. 745%) regions. However, we also identified 31 protein coding genes harboring loss?of?function dele?tions. Among them, 3 genes were associated with human diseases, 7 genes were participated in 11 KEGG pathways. Conclusion The chromosome 1 of PCSSs harbors abundant deletion mutations which can be used as genetic markers in genetic studies.
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<p><b>OBJECTIVE</b>To investigate the relation of epicardial adipose tissue volume (EATV) determined by dual-source CT (DSCT) cardiac angiography and EAT-derived inflammatory factors to coronary heart disease (CHD) and vulnerable plaque.</p><p><b>METHODS</b>A total of 260 patients underwent cardiac computed tomography to evaluate stenosis of coronary artery, and blood samples were obtained from each patient. CHD was confirmed in 180 patients by DSA and CHD was excluded in the remaining 80 patients (NCHD). Vascular remodeling index and plaque vulnerability parameters (fatty volume, fibrous volume and calcification volume and fiber volume) were measured in CHD patients and correlation with EATV was analyzed. Epicardial adipose tissue (EAT) and intrathoracic adipose tissue (TAT) were collected from 40 CHD patients undergoing CABG surgery, and, mRNA and protein expressions of leptin and MMP9 were detected by RT-PCR and Western blot analysis.</p><p><b>RESULTS</b>(1) The EATV was significantly higher in the CHD group than in NCHD group ((121.2 ± 40.6) mm³ vs. (74.7 ± 18.1) mm³, P = 0.01). (2) Subgroup analysis of the CHD patients demonstrated that EATV was significantly higher in patients with positive remodeling than in patients without positive remodeling ((97.6 ± 42.0) cm³ vs. (75.5 ± 25.4) cm³, P = 0.01). Lipid plaque volume was positively correlated with EATV (r = 0.34, P = 0.002); however, fiber plaque volume was negatively correlated with EATV (r = -0.30, P = 0.008). (3) Logistic regression analysis indicated that EATV was an independent risk factor for positive vascular remodeling (OR = 2.01, 95% CI: 1.30-2.32, P = 0.01). (4) mRNA and protein expression of leptin and MMP9 in EAT was significantly upregulated in 40 CHD patients who received CABG surgery compared to 40 NCHD patients (P < 0.01). However, there was no significant difference (P > 0.05) in mRNA and protein expression of leptin and MMP9 from the SAT between CHD and NCHD patients. (5) In the CHD group, leptin and MMP9 levels in EAT and EATV were positively correlated with lipid plaque volume and fibrous plaque volume (P < 0.05).</p><p><b>CONCLUSIONS</b>EATV is an independent risk factors of coronary heart disease and plaque vulnerability; EAT secretion of inflammatory cytokines from CHD patients is significant increased compared to NCHD patients, EAT secretion of inflammatory cytokines are positively correlated with EATV, both of which are determinants affecting vascular remodeling. Reducing EATV might help to attenuate inflammation and plaque vulnerability and reduce the risk of coronary heart disease.</p>
Subject(s)
Humans , Adipose Tissue , Angiography , Atherosclerosis , Calcinosis , Constriction, Pathologic , Coronary Artery Disease , Diagnosis , Fibrosis , Leptin , Pericardium , Plaque, Atherosclerotic , Risk Factors , Tomography, X-Ray ComputedABSTRACT
Objection To estabish a HPLC methold for determining the contents of pinoresinol diglucoside and chlorogenic acid in Sam Soup and its solid decoction. Methods Chromatographic column was Ultimate XB-C18 reversed-phase chromatography column (250 mm×4.6 mm, 5 μm). Mobile phase was acetonitrile-0.4% glacial acetic acid with gradient elutim. The flow rate was 1.0 mL/min, detection wavelength was 277 nm, and column temperature was 40 ℃. Results The pinoresinol diglucoside and showed good linear relationship in the range of 5.0-50.0 μg, r =0.999 9 (n =6), and chlorogenic acid showed linear relationship in the range of 5.4-54.0 μg, r=0.999 6 (n=6). The average recoveries of pinoresinol diglucoside and chlorogenic acid were 98.75% (RSD=1.39%) and 101.11% (RSD=2.69%), respectively. Conclusion The established method was accurate and reliable. The contents of pinoresinol diglucoside and chlorogenic acid in solid decoction are higher than traditional decoction of Sam Soup.
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Objective To review the experience in diagnosis and treatment of pheochromocytoma in a single center. Methods A total number of 142/145 pheochromocytoma cases treated surgically in our institute from August 2002 to February 2010 were retrospectively reviewed. The mean diameter of tumor was 5.9 cm (1.3- 18. 0 cm). The majority of the tumors (92.9%) were adrenal pheochromocytomas. Ninety-eight patients (69.0 % ) presented initially with hypertension, whereas 44 patients (31%)presented with adrenal incidentaloma. A specific anti-hypertensive pre-surgery preparation with phenoxybenzamine or doxazosine mesylate was started over 1 week before the operation.Of the 142 patients, 91 accepted open surgery, 54 accepted laparoscopic surgery, of which, 5 converted from laparoscopic surgery to open surgery. Results Histopathological results showed that all the cases were pheochromocytoma, while 83 cases were benign, 23 cases were malignant and 37 cases were suspected malignant. Sudden rising of blood pressure during operation was related to the preoperative serum level of catecholamine. Eighty-seven of 98 patients with preoperative hypertension had normal postoperative blood pressure; the remaining 11 patients reduced the dosage of anti-hypertension medication postoperatively. During the follow-up of 3-96 months (median 46 months), 10 of 91patients had a recurrence or metastasis. Six patients died of recurrences or metastasis within 5 years.Conclusions The procedures of qualitative and locative diagnosis of phechromocytoma include clinical manifestations, biochemical tests and imaging investigation. Surgical excision is the fundamental treatment for cure. Patients with high serum level of catecholamine tend to have a sudden rising of blood pressure during operation. Preoperative management is extremely important for the safety of the patient. Intensive follow up is necessary.