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1.  Midsagittal Anatomy of Lumbar Lordosis in Adult Egyptians: MRI Study 
Anatomy Research International  2014;2014:370852.
Despite the increasing recognition of the functional and clinical importance of lumbar lordosis, little is known about its description, particularly in Egypt. At the same time, magnetic resonance imaging (MRI) has been introduced as a noninvasive diagnostic technique. The aim of this study was to investigate the anatomy of the lumbar lordosis using midsagittal MRIs. Normal lumbar spine MRIs obtained from 93 individuals (46 males, 47 females; 25–57 years old) were evaluated retrospectively. The lumbar spine curvature and its segments “vertebrae and discs” were described and measured. The lumbar lordosis angle (LLA) was larger in females than in males. Its mean values increased by age. The lumbar height (LH) was longer in males than in females. At the same time, the lumbar breadth (LB) was higher in females than in males. Lumbar index (LI = LB/LH × 100) showed significant gender differences (P < 0.0001). Lordosis was formed by wedging of intervertebral discs and bodies of lower lumbar vertebrae. In conclusion, MRI might clearly reveal the anatomy of the lumbar lordosis. Use of LI in association with LLA could be useful in evaluation of lumbar lordosis.
doi:10.1155/2014/370852
PMCID: PMC4151604  PMID: 25210630
3.  Dega osteotomy for the management of developmental dysplasia of the hip in children aged 2–8 years: results of 58 consecutive osteotomies after 13–25 years of follow-up 
Purpose
Developmental dysplasia of the hip (DDH) is a term used to cover a broad spectrum of anomalies ranging from mild dysplasia to high-riding dislocations. We report the management of DDH in children using the Dega osteotomy and their long-term follow-up.
Methods
Fifty-eight hips from 48 children younger than 8 years treated using the Dega osteotomy between January 1988 and October 2000 were included in this multcenter study. Both prospective (41 hips) and retrospective (17 hips) cases were included, and follow-up was for a minimum of 13 years. Radiographs were made preoperatively, immediately postoperatively, after 6 weeks or at removal of the spica cast if any, at 6-month intervals and/or as indicated for 3 years postoperatively and then on annual basis until the last follow-up. A single-cut computed tomographic scan was performed for all prospective patients. Special attention was paid to the predictive measures of hip arthrosis and the survival of the hip after Dega osteotomy.
Results
The final clinical outcome was favorable in 44 hips (75.9 %). Eleven hips needed a second surgery (acetabuloplasty and/or arthroplasty) during the follow-up period.
Conclusions
In our pediatric patient population the Dega osteotomy proved to be an adequate measure for the management of this complex condition. The worst complication was avascular necrosis, and all of the affected hips ended with failure (pain, another surgery, or both).
doi:10.1007/s11832-015-0665-9
PMCID: PMC4486499  PMID: 26099459
Dega; Pelvic osteotomy; Femoral osteotomy; Developmental dysplasia of the hip; Dysplasia
4.  Focused transesophageal echocardiography for emergency physicians—description and results from simulation training of a structured four-view examination 
Background
Transesophageal echocardiography (TEE) offers several advantages over transthoracic echocardiography (TTE). Despite these advantages, use of TEE by emergency physicians (EPs) remains rare, as no focused TEE protocol for emergency department (ED) use has been defined nor have methods of training been described.
Objective
This study aims to develop a focused TEE examination tailored for the ED and to evaluate TEE skill acquisition and retention by TEE-naïve EPs following a focused 4-h curriculum.
Methods
Academic EPs were invited to participate in a 4-h didactic and simulation-based workshop. The seminar emphasized TEE principles and views obtained from four vantage points. Following the training, participants engaged in an assessment of their abilities to carry out a focused TEE on a high-fidelity simulator. A 6-week follow-up session assessed skill retention.
Results
Fourteen EPs participated in this study. Immediately following the seminar, 14 (100 %; k = 1.0) and 10 (71.4 %, k = 0.65) successfully obtained an acceptable mid-esophageal four-chamber and mid-esophageal long-axis view. Eleven (78.6 %, k = 1.0) participants were able to successfully obtain an acceptable transgastric short-axis view, and 11 (78.6 %, k = 1.0) EPs successfully obtained a bicaval view. Twelve participants engaged in a 6-week retention assessment, which revealed acceptable images and inter-rater agreement as follows: mid-esophageal four-chamber, 12 (100 %; k = 0.92); mid-esophageal long axis, 12 (100 %, k = 0.67); transgastric short-axis, 11 (91.7 %, k = 1.0); and bicaval view, 11 (91.7 %, k = 1.0).
Conclusion
This study has illustrated that EPs can successfully perform this focused TEE protocol after a 4-h workshop with retention of these skills at 6 weeks.
Electronic supplementary material
The online version of this article (doi:10.1186/s13089-015-0027-3) contains supplementary material, which is available to authorized users.
doi:10.1186/s13089-015-0027-3
PMCID: PMC4485663  PMID: 26123608
Transesophageal echocardiography; Echocardiography; Ultrasound; Point-of-care ultrasound, Education; Simulation
5.  Crystal structure of 2,2-dimethyl-N-(5-methyl­pyridin-2-yl)propanamide 
There are two mol­ecules in the asymmetric unit of the title compound, C11H16N2O. The pyridine rings and amide groups overlap almost perfectly (r.m.s. overlay fit = 0.053 Å), but the tertiary butyl groups have different orientations: in one mol­ecule, one of the methyl C atoms is syn to the amide O atom [O—C—C—C = −0.8 (3)°] and in the other the equivalent torsion angle is 31.0 (2)°. In the crystal, the two independent mol­ecules are linked by a pair of N—H⋯N hydrogen bonds in the form of an R 2 2(8) loop to form a dimer. A C—H⋯O inter­action connects the dimers into [100] chains.
doi:10.1107/S2056989015009378
PMCID: PMC4459364  PMID: 26090202
crystal structure; propanamide; hydrogen bonding
6.  Effects of open grazing and livestock exclusion on floristic composition and diversity in natural ecosystem of Western Saudi Arabia 
Livestock grazing is one of the main causes of rangeland degradation in Saudi Arabia. Fencing to exclude grazers is one of the main management practices used to restore vegetation and conserve biodiversity. The main objectives of this study were to investigate the changes in plant diversity and abundance, floristic composition and plant groups of the major life forms in response to thirty-five years of grazing exclosure in western Saudi Arabia. These vegetation attributes and palatability were compared in 30 sampling stands located in the excluded and grazed sites. Our results showed that livestock exclusion significantly increased covers, density and species richness of annuals, grasses, perennial forbs, shrubs and trees. Exclosure enhanced the abundance and richness of palatable species and depressed the development of weedy species. About 66.7% of the recorded species at the excluded site were highly palatable compared to 34.5% at the grazed site. In contrary, about 55.2% unpalatable species were found in the grazed site compared to 25.8% in the protected site. Jaccard’s similarity index between the excluded and grazed sites showed lower values of 0.39%, 0.40% and 0.31% at levels of families, genus and species, respectively. The results suggest that establishing livestock exclusion may be a useful sustainable management tool for vegetation restoration and conservation of plant diversity in degraded rangelands of arid regions.
doi:10.1016/j.sjbs.2015.04.012
PMCID: PMC4486470  PMID: 26150749
Protection; Fencing; Grazing impacts; Rangeland Steppes; Restoration
7.  Prostaglandin D2 and leukotriene E4 synergize to stimulate diverse TH2 functions and TH2 cell/neutrophil crosstalk 
Background
Prostaglandin D2 (PGD2) and cysteinyl leukotrienes (cysLTs) are lipid mediators derived from mast cells, which activate TH2 cells. The combination of PGD2 and cysLTs (notably cysteinyl leukotriene E4 [LTE4]) enhances TH2 cytokine production. However, the synergistic interaction of cysLTs with PGD2 in promoting TH2 cell activation is still poorly understood. The receptors for these mediators are drug targets in the treatment of allergic diseases, and hence understanding their interaction is likely to have clinical implications.
Objective
We aimed to comprehensively define the roles of PGD2, LTE4, and their combination in activating human TH2 cells and how such activation might allow the TH2 cells to engage downstream effectors, such as neutrophils, which contribute to the pathology of allergic responses.
Methods
The effects of PGD2, LTE4, and their combination on human TH2 cell gene expression were defined by using a microarray, and changes in specific inflammatory pathways were confirmed by means of PCR array, quantitative RT-PCR, ELISA, Luminex, flow cytometry, and functional assays, including analysis of downstream neutrophil activation. Blockade of PGD2 and LTE4 was tested by using TM30089, an antagonist of chemoattractant receptor-homologous molecule expressed on TH2 cells, and montelukast, an antagonist of cysteinyl leukotriene receptor 1.
Results
PGD2 and LTE4 altered the transcription of a wide range of genes and induced diverse functional responses in TH2 cells, including cell adhesion, migration, and survival and cytokine production. The combination of these lipids synergistically or additively enhanced TH2 responses and, strikingly, induced marked production of diverse nonclassical TH2 inflammatory mediators, including IL-22, IL-8, and GM-CSF, at concentrations sufficient to affect neutrophil activation.
Conclusions
PGD2 and LTE4 activate TH2 cells through different pathways but act synergistically to promote multiple downstream effector functions, including neutrophil migration and survival. Combined inhibition of both PGD2 and LTE4 pathways might provide an effective therapeutic strategy for allergic responses, particularly those involving interaction between TH2 cells and neutrophils, such as in patients with severe asthma.
doi:10.1016/j.jaci.2014.09.006
PMCID: PMC4418751  PMID: 25441644
Prostaglandin D2; leukotriene E4; chemoattractant receptor-homologous molecule expressed on TH2 cells; TH2 cells; neutrophils; CAIA, Cell activation–induced aggregation; CRTH2, Chemoattractant receptor-homologous molecule expressed on TH2 cells; cysLT, Cysteinyl leukotriene; CysLT1, Cysteinyl leukotriene receptor 1; CysLT2, Cysteinyl leukotriene receptor 2; ICAM, Intercellular adhesion molecule; LTC4, Cysteinyl leukotriene C4; LTD4, Cysteinyl leukotriene D4; LTE4, Cysteinyl leukotriene E4; PGD2, Prostaglandin D2; PI3K, Phosphoinositide 3-kinase; PMA, Phorbol 12-myristate 13-acetate; qPCR, Quantitative PCR; RORγt, Retinoic acid–related orphan receptor γt
8.  Molecular Architecture and Biomedical Leads of Terpenes from Red Sea Marine Invertebrates 
Marine Drugs  2015;13(5):3154-3181.
Marine invertebrates including sponges, soft coral, tunicates, mollusks and bryozoan have proved to be a prolific source of bioactive natural products. Among marine-derived metabolites, terpenoids have provided a vast array of molecular architectures. These isoprenoid-derived metabolites also exhibit highly specialized biological activities ranging from nerve regeneration to blood-sugar regulation. As a result, intense research activity has been devoted to characterizing invertebrate terpenes from both a chemical and biological standpoint. This review focuses on the chemistry and biology of terpene metabolites isolated from the Red Sea ecosystem, a unique marine biome with one of the highest levels of biodiversity and specifically rich in invertebrate species.
doi:10.3390/md13053154
PMCID: PMC4446624  PMID: 26006713
terpenes; Red Sea; marine ecosystem; marine invertebrates; biomedical leads
9.  Crystal structure of 2-(1-methyl­eth­yl)-1,3-thia­zolo[4,5-b]pyridine 
In the title mol­ecule, C9H10N2S, one of the methyl groups is almost co-planar with the thia­zolo­pyridine rings with a deviation of 0.311 (3) Å from the least-squares plane of the thia­zolo­pyridine group. In the crystal, weak C—H⋯N hydrogen-bonding inter­actions lead to the formation of chains along [011].
doi:10.1107/S2056989015006039
PMCID: PMC4420086  PMID: 25995900
crystal structure; thia­zolo­pyridine; hydrogen bonding
10.  The Alarmin IL-33 Promotes Regulatory T Cell Function in the Intestine 
Nature  2014;513(7519):564-568.
Foxp3+ regulatory T cells are abundant in the intestine where they prevent dysregulated inflammatory responses to self and environmental stimuli. It is now appreciated that Treg cells acquire tissue-specific adaptations that facilitate their survival and function1; however, key host factors controlling the Treg response in the intestine are poorly understood. IL-1 family member IL-33 is constitutively expressed in epithelial cells at barrier sites2 where it functions as an endogenous danger signal or alarmin following tissue damage3. Recent studies in humans have described high levels of IL-33 in inflamed lesions of inflammatory bowel disease (IBD) patients4-7 suggesting a role for this cytokine in the pathogenesis of IBD. In the intestine, both protective and pathologic roles for IL-33 have been described in murine models of acute colitis8-11 but its contribution to chronic inflammation remains ill defined. Here we show that the IL-33 receptor ST2 is preferentially expressed on colonic Treg (cTreg) cells, where it promotes Treg function and adaptation to the inflammatory environment. IL-33 signaling into T cells stimulates Treg responses in several ways. Firstly, it enhances transforming growth factor-β1 (TGF-β1) mediated differentiation of Treg cells and secondly, it provides a necessary signal for Treg accumulation and maintenance in inflamed tissues. Strikingly, IL-23, a key pro-inflammatory cytokine in the pathogenesis of IBD, restrained Treg responses through inhibition of IL-33 responsiveness. These results demonstrate a hitherto unrecognized link between an endogenous mediator of tissue damage and a major anti-inflammatory pathway, and suggest that the balance between IL-33 and IL-23 may be a key controller of intestinal immune responses.
doi:10.1038/nature13577
PMCID: PMC4339042  PMID: 25043027
11.  Crystal structure of 2,2-dimethyl-N-(pyridin-3-yl)propanamide 
In the title compound, C10H14N2O, the pyridine ring is inclined to the mean plane of the amide moiety [N—C(=O)C] by 17.60 (8)°. There is an intra­molecular C—H⋯O hydrogen bond present involving the carbonyl O atom. In the crystal, mol­ecules are linked via N—H⋯N hydrogen bonds, forming chains propagating along [100]. The tert-butyl group is disordered over two sets of sites with a refined occupancy ratio of 0.758 (12):0.242 (12).
doi:10.1107/S2056989015005289
PMCID: PMC4438820  PMID: 26029437
crystal structure; pyridine; propanamide; N—H⋯N hydrogen bonds
12.  Hip decompression of unstable slipped capital femoral epiphysis: a systematic review and meta-analysis 
Purpose
Slipped capital femoral epiphysis (SCFE) is one of the most common adolescent hip conditions. Unstable SCFE is characterized by sudden and severe hip pain with the inability to weight bear, even with crutches. Osteonecrosis of the femoral head is increased in patients with unstable SCFE. The aim of our study was to systematically review the literature that compares hip decompression to no hip decompression of unstable SCFE.
Methods
We searched several databases from 1946 to 2014 for any observational or experimental studies that evaluated hip decompression and osteonecrosis of unstable SCFE. We performed a meta-analysis using a random effects model to pool odds ratios (ORs) for the comparison of osteonecrosis between patients undergoing hip decompression and no hip decompression. We also investigated the type of hip decompression performed. Descriptive, quantitative, and qualitative data were extracted.
Results
Of the 17 articles identified, nine studies (eight case series and one retrospective cohort study) were eligible for the meta-analysis, with a total of 302 unstable SCFE. The pooled OR = 0.91 of osteonecrosis between hip decompression and no hip decompression was in favor of hip decompression, but was not statistically significant [95 % confidence interval (CI): 0.47, 1.75; p = 0.54, I2 = 0 %]. No significant differences in the rates of osteonecrosis were detected in unstable SCFE with open and percutaneous hip decompression alone (OR = 0.97, 95 % CI: 0.36, 2.62; p = 0.69, I2 = 19.1 %) or hip decompression with bony procedures (OR = 0.99, 95 % CI: 0.35, 2.79; p = 0.69, I2 = 0 %).
Conclusions
The cumulative evidence at present does not indicate an association between hip decompression and a lower rate of osteonecrosis of unstable SCFE. However, hip decompression of unstable SCFE remains an option that can potentially decompress the intracapsular hip pressure and optimize the blood flow to the femoral head. Thus, multicenter prospective cohort studies are required and will be able to answer this question with more certainty and a higher level of evidence.
Level of evidence
Level III/IV.
doi:10.1007/s11832-015-0648-x
PMCID: PMC4417737  PMID: 25777179
Slipped capital femoral epiphysis; Unstable; Osteonecrosis; Decompression; Meta-analysis
14.  Abortive Infection of Snakehead Fish Vesiculovirus in ZF4 Cells Was Associated with the RLRs Pathway Activation by Viral Replicative Intermediates 
Snakehead fish vesiculovirus (SHVV) is a negative strand RNA virus which can cause great economic losses in fish culture. To facilitate the study of SHVV-host interactions, the susceptibility of zebrafish embryonic fibroblast cell line (ZF4) to the SHVV was investigated in this report. The results showed that high amount of viral mRNAs and cRNAs were detected at the 3 h post-infection. However, the expressions of the viral mRNAs and cRNA were decreased dramatically after 6 h post-infection. In addition, the expressions of interferon (IFN) and interferon-induced GTP-binding protein Mx were all up regulated significantly at the late stage of the infection. Meanwhile, the expressions of Retinoic acid-inducible gene I (RIG-I) and Melanoma differentiation-associated gene 5 (MDA5) were also all up-regulated significantly during the infection. Two isoforms of DrLGP2 from zebrafish were also cloned and analyzed. Interestingly, the expression of DrLGP2a but not DrLGP2b was significantly up-regulated at both mRNA and protein levels, indicating that the two DrLGP2 isoforms might play different roles during the SHVV infection. Transfection experiment showed that viral replicative intermediates were required for the activation of IFN-α expression. Taken together, the abortive infection of SHVV in ZF4 cells was associated with the activation of RLRs pathway, which was activated by viral replicative intermediates.
doi:10.3390/ijms16036235
PMCID: PMC4394529  PMID: 25794284
snakehead fish vesiculovirus; ZF4; infection; Retinoic acid-inducible gene I (RIG-I)-like receptors; interferon; viral replicative intermediates
15.  Novel Synthesis Method of Micronized Ti-Zeolite Na-A and Cytotoxic Activity of Its Silver Exchanged Form 
The core-shell method is used as a novel synthetic process of micronized Ti-Zeolite Na-A which involves calcination at 700°C of coated Egyptian Kaolin with titanium tetrachloride in acidic medium as the first step. The produced Ti-coated metakaolinite is subjected to microwave irradiation at low temperature of 80°C for 2 h. The prepared micronized Ti-containing Zeolites-A (Ti-Z-A) is characterized by FTIR, XRF, XRD, SEM, and EDS elemental analysis. Ag-exchanged form of Ti-Z-Ag is also prepared and characterized. The Wt% of silver exchanged onto the Ti-Zeolite structure was determined by atomic absorption spectra. The in vitro cytotoxic activity of Ti-Z-Ag against human hepatocellular carcinoma cell line (HePG2), colon cell line carcinoma (HCT116), lung carcinoma cell line (A549), and human Caucasian breast adenocarcinoma (MCF7) is reported. The results were promising and revealed that the exchanged Ag form of micronized Ti-Zeolite-A can be used as novel antitumor drug.
doi:10.1155/2015/428121
PMCID: PMC4332468  PMID: 25705142
16.  Synthesis, Docking and Biological Activities of Novel Hybrids Celecoxib and Anthraquinone Analogs as Potent Cytotoxic Agents 
Herein, novel hybrid compounds of celecoxib and 2-aminoanthraquinone derivatives have been synthesized using condensation reactions of celecoxib with 2-aminoanthraquinone derivatives or 2-aminoanthraquinon with celecoxib derivatives. Celecoxib was reacted with different acid chlorides, 2-chloroethylisocyanate and bis (2-chloroethyl) amine hydrochloride. These intermediates were then reacted with 2-aminoanthraquinone. Also the same different acid chlorides and 2-chloroethylisocyanate were reacted with 2-aminoanthraquinone and the resulting intermediates were reacted with celecoxib to give isomers for the previous compounds. The antitumor activities against hepatic carcinoma tumor cell line (HEPG2) have been investigated in vitro, and all these compounds showed promising activities, especially compound 3c, 7, and 12. Flexible docking studies involving AutoDock 4.2 was investigated to identify the potential binding affinities and the mode of interaction of the hybrid compounds into two protein tyrosine kinases namely, SRC (Pp60v-src) and platelet-derived growth factor receptor, PDGFR (c-Kit). The compounds in this study have a preferential affinity for the c-Kit PDGFR PTK over the non-receptor tyrosine kinase SRC (Pp60v-src).
doi:10.3390/ijms151222580
PMCID: PMC4284725  PMID: 25490139
antitumor; anthraquinone; celecoxib; HEPG2; docking; protein kinase activities
17.  Microbial biotransformation as a tool for drug development based on natural products from mevalonic acid pathway: A review 
Journal of Advanced Research  2014;6(1):17-33.
Graphical abstract
Natural products are structurally and biologically interesting metabolites, but they have been isolated in minute amounts. The syntheses of such natural products help in obtaining them in bulk amounts. The recognition of microbial biotransformation as important manufacturing tool has increased in chemical and pharmaceutical industries. In recent years, microbial transformation is increasing significantly from limited interest into highly active area in green chemistry including preparation of pharmaceutical products. This is the first review published on the usage of microbial biocatalysts for some natural product classes and natural product drugs.
doi:10.1016/j.jare.2014.11.009
PMCID: PMC4293675  PMID: 25685541
Natural products; Biotransformation; Microbial biocatalysts; Pharmaceutical products
18.  Crystal structure of 4-meth­oxy­quinazoline 
The title compound, C9H8N2O, is almost planar, with the C atom of the meth­oxy group deviating from the mean plane of the quinazoline ring system (r.m.s. deviation = 0.011 Å) by 0.068 (4) Å. In the crystal, mol­ecules form π–π stacks parallel to the b-axis direction [centroid–centroid separation = 3.5140 (18) Å], leading to a herringbone packing arrangement.
doi:10.1107/S1600536814025082
PMCID: PMC4257374  PMID: 25553044
crystal structure; 4-meth­oxy­quinazoline; quinazoline derivatives; π–π stacks; herringbone packing
19.  Iatrogenic Biliary Injuries: Multidisciplinary Management in a Major Tertiary Referral Center 
HPB Surgery  2014;2014:575136.
Background. Iatrogenic biliary injuries are considered as the most serious complications during cholecystectomy. Better outcomes of such injuries have been shown in cases managed in a specialized center. Objective. To evaluate biliary injuries management in major referral hepatobiliary center. Patients & Methods. Four hundred seventy-two consecutive patients with postcholecystectomy biliary injuries were managed with multidisciplinary team (hepatobiliary surgeon, gastroenterologist, and radiologist) at major Hepatobiliary Center in Egypt over 10-year period using endoscopy in 232 patients, percutaneous techniques in 42 patients, and surgery in 198 patients. Results. Endoscopy was very successful initial treatment of 232 patients (49%) with mild/moderate biliary leakage (68%) and biliary stricture (47%) with increased success by addition of percutaneous (Rendezvous technique) in 18 patients (3.8%). However, surgery was needed in 198 patients (42%) for major duct transection, ligation, major leakage, and massive stricture. Surgery was urgent in 62 patients and elective in 136 patients. Hepaticojejunostomy was done in most of cases with transanastomotic stents. There was one mortality after surgery due to biliary sepsis and postoperative stricture in 3 cases (1.5%) treated with percutaneous dilation and stenting. Conclusion. Management of biliary injuries was much better with multidisciplinary care team with initial minimal invasive technique to major surgery in major complex injury encouraging early referral to highly specialized hepatobiliary center.
doi:10.1155/2014/575136
PMCID: PMC4243137  PMID: 25435672
20.  Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups 
Journal of molecular modeling  2013;19(11):5075-5087.
We report an optimized set of CGenFF parameters that can be used to model small molecules containing acylphosphate and N-phosphonosulfonimidoyl functional groups in combination with the CHARMM force field. Standard CGenFF procedures were followed to obtain bonded interaction parameters, which were validated by geometry optimizations, comparison to the results of calculations at the MP2/6-31+G(d) level of theory, and molecular dynamics simulations. In addition, partial atomic charges were assigned so that the energy of hydrogen bonding of the model compounds with water was correctly reproduced. The availability of these parameters will facilitate computational studies of enzymes that generate acyladenylate intermediates during catalytic turnover. In addition, given that the N-phosphonosulfonimidoyl moiety is a stable transition state analog for the reaction of ammonia with an acyladenylate, the parameters developed in this study should find use in efforts to develop novel and potent inhibitors of various glutamine-dependent amidotransferases that have been validated as drug targets. Topology and parameter files for the model compounds used in this study, which can be combined with other CGenFF parameters in computational studies of more complicated acylphosphates and N-phosphonosulfonimidates are made available.
doi:10.1007/s00894-013-1990-x
PMCID: PMC3904551  PMID: 24085536
CGenFF; Parameters; Acylphosphates; Sulfoximines; N-Phosphonosulfonimidates; Force Field; Drug Discovery
21.  Consistent Beneficial Effects of Killer Cell Immunoglobulin-Like Receptor 2DL3 and Group 1 Human Leukocyte Antigen-C Following Exposure to Hepatitis C Virus 
Hepatology (Baltimore, Md.)  2010;51(4):1168-1175.
Natural killer cells are a key component in the immune control of viral infections. Their functions are controlled by inhibitory receptors for major histocompatability complex (MHC) class I, including the killer cell immunoglobulin-like receptors (KIR). KIR2DL3 in combination with its cognate human leukocyte antigen (HLA)-C ligand has been shown to be associated with spontaneous resolution of viremia following hepatitis C virus (HCV) infection. In order to determine if this gene combination is advantageous across all potential outcomes following HCV exposure, we studied individuals with apparent resistance to HCV infection who remain seronegative and aviremic despite long-term injection drug use and also individuals chronically infected with HCV who successfully clear HCV with treatment. Homozygosity for KIR2DL3 in combination with group 1 HLA-C allotypes was more frequent in exposed seronegative aviremic individuals as compared to those with chronic HCV (25.0% versus 9.7%, P = 0.003, odds ratio [OR] = 3.1, 95% confidence interval [CI] = 1.3-7.1) in a model similar to that found for those spontaneously resolving HCV. In individuals undergoing treatment for HCV, those with KIR2DL3 and group 1 HLA-C were more likely to make a sustained virological response (SVR) (P = 0.013, OR = 2.3, 95% CI = 1.1-4.5). KIR and HLA-C protection in both treatment response and spontaneously resolving HCV was validated at the allelic level, in which KIR2DL3-HLA-Cw*03 was associated with SVR (P = 0.004, OR = 3.4, 95% CI = 1.5-8.7) and KIR2DL3/KIR2DL3-HLA-Cw*03 was associated with spontaneous resolution of HCV infection (P = 0.01, OR = 2.3, 95% CI = 1.2-4.4).
Conclusion
KIR and HLA-C genes are consistently beneficial determinants in the outcome of HCV infection. This advantage extends to the allelic level for both gene families.
doi:10.1002/hep.23477
PMCID: PMC4202114  PMID: 20077564
22.  Crystal structure of 2-[4-(methyl­sulfan­yl)quinazolin-2-yl]-1-phenyl­ethanol 
In the mol­ecule of the title compound, C17H16N2OS, the almost planar methyl­sulfanylquinazoline group [the methyl C atom deviates by 0.032 (2) Å from the plane through the ring system] forms an inter­planar angle of 76.26 (4)° with the plane of the phenyl group. An intra­molecular O—H⋯N hydrogen bond is present between the quinazoline and hy­droxy groups. In the crystal, mol­ecules are stacked along the b-axis direction.
doi:10.1107/S1600536814019990
PMCID: PMC4257174  PMID: 25484694
crystal structure; 4-(methyl­sulfan­yl)quinazoline derivative; hydrogen bonding
23.  Crystal structure of 4,4-dibutyl-2-phenyl-3,4-di­hydro­quinazoline 
In the title compound, C22H28N2, the dihedral angle between the planes of the phenyl ring and the di­hydro­quinazoline ring system (r.m.s. deviation = 0.030 Å) is 24.95 (7)° and both n-butane chains assume all-trans conformations. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into C(4) chains propagating in the [001] direction.
doi:10.1107/S1600536814020017
PMCID: PMC4257218  PMID: 25484693
crystal structure; quinazoline; hydrogen bonding
24.  Amalgamation of procalcitonin, C-reactive protein, and sequential organ failure scoring system in predicting sepsis survival 
Background:
The clinical value of inflammatory biomarkers is still questionable.
Aim of the Work:
The aim of this study is to compare the clinical informative value of procalcitonin (PCT) and C-reactive protein (CRP) plasma concentration in the early detection of sepsis, as well as relating these biomarkers to other scoring systems.
Patients and Methods:
A total of 138 patients were enrolled in our study. All were subjected to PCT, CRP, and sequential organ failure assessment (SOFA) scores daily for 7 days (starting from admission day). Blood samples were collected before starting antibiotics, with 28 days follow-up and patients were assigned to three groups: Group I: SOFA 2-7, Group II: SOFA 8-10, and Group III: SOFA ≥11.
Results:
Underlying clinical diagnosis revealed pneumonia in 72 patients, urinary tract infections in eight, bloodstream infection in four, and other infections in 23, while infection could not be traced in 25 patients. The mean PCT was 3 ng/ml (95% confidence interval [CI]: 1-4), 12 ng/ml (95% CI: 9.1-14), and 19 ng/ml (95% CI: 16.3-22.3) in Groups I, II, and III, respectively, with a statistically significant difference in the mean PCT level among the three groups (P < 0.0001). On the other hand, CRP mean level did not significantly differentiate between the groups (147.1 mg/L in Group II, which was even higher than the level of Group III, 138.4 mg/L).
Conclusion:
PCT seems to do better than CRP in predicting the SOFA groups, giving its patronage display over a wide spectrum of insults.
doi:10.4103/0259-1162.143115
PMCID: PMC4258970  PMID: 25886324
Acute physiology and chronic health evaluation II score; C-reactive protein; procalcitonin; sepsis; sequential organ failure assessment
25.  Crystal structure of 4-(2,2-di­methyl­propanamido)­pyridin-3-yl N,N-diiso­propyl­dithio­carbamate 
In the title compound, C17H27N3OS2, the amide group is approximately coplanar with the pyridine ring [dihedral angle = 1.6 (1)°], whereas the di­thio­carbamate group is nearly perpendicular to the pyridine ring [dihedral angle = 76.7 (1)°]. In the crystal, pairs of weak C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.
doi:10.1107/S1600536814019321
PMCID: PMC4186077  PMID: 25309230
crystal structure; di­thio­carbamate; pyridine derivatives; hydrogen bonding

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