Spectroscopic and computational investigation of the structure and pharmacological activity of 1-benzylimidazole

The chemical and pharmacological activity of the compound 1-benzylimidazole was analysed using vibrational, NMR and UV-Visible spectroscopic tools. The necessary data were obtained by recording FT-IR, FT-Raman, NMR and UV-Visible spectra. 1H and 13C NMR spectral chemical shifts were observed and investigated to understand the basis of the antiparasitic, antifungal and antimicrobial activities. The elaborate electronic excitational absorptions in which bathochromic shifts in the UV-Visible spectrum are linked to strong cardiotonic activity are noteworthy. The pharmacodynamic activity was related to the molecular polarization as analysed according to different analytical parameters. The molecular reactivity was studied according to the dislocation of charge levels in frontier molecular orbitals. NBO analysis was carried out to delineate the asymmetric charge interaction transitions among orbitals, which were correlated with the pharmacological behaviour of the compound. The enantiomer errors in the electronic structure have been analysed by simulating ECD and VCD spectra. Keywords: 1-Benzylimidazole, Pharmacological, FT-IR, FT-Raman, NMR, Cardiotonic activity, Enantiomer, ECD and VCD spectr

Graphene oxide-based substrate: physical and surface characterization, cytocompatibility and differentiation potential of dental pulp stem cells

10.1016/j.dental.2016.05.008DENTAL MATERIALS3281019-102

The results of arthroscopic versus mini-open repair for rotator cuff tears at mid-term follow-up

<p>Abstract</p> <p>Background</p> <p>To prospectively evaluate patients who underwent a "mini-open" repair versus a completely arthroscopic technique for small to large size rotator cuff tears.</p> <p>Methods</p> <p>Fifty-two patients underwent "mini-open" or all arthroscopic repair of a full thickness tear of the rotator cuff. Patients who complained of shoulder pain and/or weakness and who had failed a minimum of 6 weeks of physical therapy and had at least one sub-acromial injection were surgical candidates. Pre and post-operative clinical evaluations included the following: 1) demographics; 2) Simple Shoulder Test (SST); 3) University of California, Los Angeles (UCLA) rating scale; 4) visual analog pain assessment (VAS); and 5) pre-op SF12 assessment. Descriptive analysis was performed for patient demographics and for all variables. Pre and post outcome scores, range of motion and pain scale were compared using paired t-tests. Analysis of variance (ANOVA) was used to evaluate any effect between dependent and independent variables. Significance was set at p is less than or equal to 0.05.</p> <p>Results</p> <p>There were 31 females and 21 males. The average follow-up was 50.6 months (27 – 84 months). The average age was similar between the two groups [arthroscopic x = 55 years/mini-open x = 58 years, p = 0.7]. Twenty-seven patients underwent arthroscopic repair and 25 underwent repair with a mini-open incision. The average rotator cuff tear size was 3.1 cm (range: 1–5 centimeters). There was no significant difference in tear size between the two groups (arthroscopic group = 2.9 cm/mini-open group = 3.2 cm, p = 0.3). Overall, there was a significant improvement from pre-operative status in shoulder pain, shoulder function as measured on the Simple Shoulder test and UCLA Shoulder Form. Visual analog pain improved, on average, 4.4 points and the most recent Short Shoulder Form and UCLA scores were 8 and 26 respectively. Both active and passive glenohumeral joint range of motion improved significantly from pre-operatively.</p> <p>Conclusion</p> <p>Based upon the number available, we found no statistical difference in outcome between the two groups, indicating that either procedure is efficacious in the treatment of small and medium size rotator cuff tears.</p> <p>Level of Evidence</p> <p>Type III</p

Prophenoloxidase from Pieris rapae: gene cloning, activity, and transcription in response to venom/calyx fluid from the endoparasitoid wasp Cotesia glomerata *

Prophenoloxidase (PPO) plays an important role in melanization, necessary for defense against intruding parasitoids. Parasitoids have evolved to inject maternal virulence factors into the host hemocoel to suppress hemolymph melanization for the successful development of their progeny. In this study, the full-length complementary DNA (cDNA) of a Pieris rapae PPO was cloned. Its cDNA contained a 2 076-base pair (bp) open reading frame (ORF) encoding 691 amino acids (aa). Two putative copper-binding sites, a proteolytic activation site, three conserved hemocyanin domains, and a thiol ester motif were found in the deduced amino acid sequence. According to both multiple alignment and phylogenetic analysis, P. rapae PPO gene cloned here is a member of the lepidopteran PPO-2 family. Injection of Cotesia glomerata venom or calyx fluid resulted in reduction of P. rapae hemolymph phenoloxidase activity, demonstrating the ability to inhibit the host′s melanization. Real-time reverse transcriptase polymerase chain reaction (RT-PCR) showed that transcripts of P. rapae PPO-2 in the haemocytes from larvae had not significantly changed following venom injection, suggesting that the regulation of PPO messenger RNA (mRNA) expression by venom was not employed by C. glomerata to cause failure of melanization in parasitized host. While decreased P. rapae PPO-2 gene expression was observed in the haemocytes after calyx fluid injection, no detectable transcriptional change was induced by parasitization, indicating that transcriptional down-regulation of PPO by calyx fluid might play a minor role involved in inhibiting the host′s melanization

A Machine Learning Algorithm to Identify Patients at Risk of Unplanned Subsequent Surgery After Intramedullary Nailing for Tibial Shaft Fractures

Objectives: In the SPRINT trial, 18% of patients with a tibial shaft fracture (TSF) treated with intramedullary nailing (IMN) had one or more unplanned subsequent surgical procedures. It is clinically relevant for surgeon and patient to anticipate unplanned secondary procedures, other than operations that can be readily expected such as reconstructive procedures for soft tissue defects. Therefore, the objective of this study was to develop a machine learning (ML) prediction model using the SPRINT data that can give individual patients and their care team an estimate of their particular probability of an unplanned second surgery. Methods: Patients from the SPRINT trial with unilateral TSFs were randomly divided into a training set (80%) and test set (20%). Five ML algorithms were trained in recognizing patterns associated with subsequent surgery in the training set based on a subset of variables identified by random forest algorithms. Performance of each ML algorithm was evaluated and compared based on (1) area under the ROC curve, (2) calibration slope and intercept, and (3) the Brier score. Results: Total data set comprised 1198 patients, of whom 214 patients (18%) underwent subsequent surgery. Seven variables were used to train ML algorithms: (1) Gustilo-Anderson classification, (2) Tscherne classification, (3) fracture location, (4) fracture gap, (5) polytrauma, (6) injury mechanism, and (7) OTA/AO classification. The best-performing ML algorithm had an area under the ROC curve, calibration slope, calibration intercept, and the Brier score of 0.766, 0.954, -0.002, and 0.120 in the training set and 0.773, 0.922, 0, and 0.119 in the test set, respectively. Conclusions: An ML algorithm was developed to predict the probability of subsequent surgery after IMN for TSFs. This ML algorithm may assist surgeons to inform patients about the probability of subsequent surgery and might help to identify patients who need a different perioperative plan or a more intensive approach.Orthopaedics, Trauma Surgery and Rehabilitatio