Radiative corrections to WW scattering in the standard model

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/87623/2/148_1.pd

A study of general practitioners' perspectives on electronic medical records systems in NHS Scotland

<b>Background</b> Primary care doctors in NHSScotland have been using electronic medical records within their practices routinely for many years. The Scottish Health Executive eHealth strategy (2008-2011) has recently brought radical changes to the primary care computing landscape in Scotland: an information system (GPASS) which was provided free-of-charge by NHSScotland to a majority of GP practices has now been replaced by systems provided by two approved commercial providers. The transition to new electronic medical records had to be completed nationally across all health-boards by March 2012. <p></p><b> Methods</b> We carried out 25 in-depth semi-structured interviews with primary care doctors to elucidate GPs' perspectives on their practice information systems and collect more general information on management processes in the patient surgical pathway in NHSScotland. We undertook a thematic analysis of interviewees' responses, using Normalisation Process Theory as the underpinning conceptual framework. <p></p> <b>Results</b> The majority of GPs' interviewed considered that electronic medical records are an integral and essential element of their work during the consultation, playing a key role in facilitating integrated and continuity of care for patients and making clinical information more accessible. However, GPs expressed a number of reservations about various system functionalities - for example: in relation to usability, system navigation and information visualisation. <b>Conclusion </b>Our study highlights that while electronic information systems are perceived as having important benefits, there remains substantial scope to improve GPs' interaction and overall satisfaction with these systems. Iterative user-centred improvements combined with additional training in the use of technology would promote an increased understanding, familiarity and command of the range of functionalities of electronic medical records among primary care doctors

Implementation factors affecting the large-scale deployment of digital health and well-being technologies : a qualitative study of the initial phases of the ‘Living-It-Up’programme

Little is known about the factors which facilitate or impede the large-scale deployment of health and well-being consumer technologies. The Living-It-Up project is a large-scale digital intervention led by NHS 24, aiming to transform health and well-being services delivery throughout Scotland. We conducted a qualitative study of the factors affecting the implementation and deployment of the Living-It-Up services. We collected a range of data during the initial phase of deployment, including semi-structured interviews (N = 6); participant observation sessions (N = 5) and meetings with key stakeholders (N = 3). We used the Normalisation Process Theory as an explanatory framework to interpret the social processes at play during the initial phases of deployment.Initial findings illustrate that it is clear - and perhaps not surprising - that the size and diversity of the Living-It-Up consortium made implementation processes more complex within a 'multi-stakeholder' environment. To overcome these barriers, there is a need to clearly define roles, tasks and responsibilities among the consortium partners. Furthermore, varying levels of expectations and requirements, as well as diverse cultures and ways of working, must be effectively managed. Factors which facilitated implementation included extensive stakeholder engagement, such as co-design activities, which can contribute to an increased 'buy-in' from users in the long term. An important lesson from the Living-It-Up initiative is that attempting to co-design innovative digital services, but at the same time, recruiting large numbers of users is likely to generate conflicting implementation priorities which hinder - or at least substantially slow down - the effective rollout of services at scale.The deployment of Living-It-Up services is ongoing, but our results to date suggest that - in order to be successful - the roll-out of digital health and well-being technologies at scale requires a delicate and pragmatic trade-off between co-design activities, the development of innovative services and the efforts allocated to widespread marketing and recruitment initiatives

In search of new potent α-glucosidase inhibitors: molecular docking and ADMET prediction

Diabetes mellitus has become one of the most problematic diseases in the world. Thus, the identification of new drugs for diabetes mellitus is an important requirement. In this study, we have selected a dataset of twelve 1,2,3-triazole derivatives previously synthetized by Gonzaga et al and has been studied for α-glucosidase inhibitory activity. The twelve selected molecules were undergone to molecular docking simulation and in silico ADMET prediction. Molecular docking outcomes demonstrated that all 1,2,3-triazole derivatives interacted well in the active pocket of α-glucosidase receptor (PDB: 5NN8). Most of the 12 triazole derivatives exhibited a conventional hydrogen bond interaction with amino acid residue Ser924 and/or pi-alkyl interaction with amino acid residue Val 923 and also formed a carbon hydrogen bond interaction with amino acid residue Asn925. Docking outcomes revealed that the molecules N° 1, 3, 6 and 10 have more types and number of interactions and exhibited high binding energy value, thus, they have high stability in the active pocket of 5NN8 receptor. Moreover, the 12 studied molecules and Miglitol, used as reference drug, were further subjected to in silico ADMET prediction. The results showed that the triazole derivatives: M1, M3, M6 and M10 have high absorption, permeation, good metabolism, found to be no toxic and they were in excellent accordance with the most important rules of drug likeness e.g. Lipinski, Ghose, Viber, Egan and Muegge compared to Miglitol. These findings suggest that the triazole derivatives M1, M3, M6 and M10 can be adopted as potential new candidates for the treatment of diabetes mellitus

New compounds based on 1H-pyrrolo[2,3-b] pyridine as potent TNIK inhibitors against colorectal cancer cells. Molecular modeling studies

Cancer is a disease caused by the incorrect transformation of cells that proliferate abnormally, and it is one of the leading causes of mortality worldwide. As a result, new compounds with potential anticancer activity must be designed. In this article, three – dimensional Quantitative Structure-Activity Relationship is used to study thirty-one compounds of 1H-pyrrolo[2,3-b]pyridine derivatives as potent TNIK inhibitors against colorectal cancer cells. Their pIC50 varied from 7.37 to 9.92. The two contours, Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) are critical in determining the nature of the groups that enhance or reduce activity. The models CoMFA and CoMSIA indicate strong reliability with (Q2 = 0.65; R2 = 0.86; rtest2 = 0.97) and (Q2= 0.74; R2 = 0. 96; rtest2 = 0. 95), respectively. Based on the good findings produced by the contour maps generated by the approach model, we have suggested five drugs with strong activity against colorectal cancer cells. In addition, the ADMET characteristics of these newly designed compounds were examined in silico. These compounds were further evaluated by molecular docking, showing that two molecules, Y4 and Y5, exhibit favorable interactions with the targeted receptor and a high total score. Our vision is to develop new medicines with strong TNIK inhibitory activities that target Traf2 and Nck-interacting kinase TNIK as a therapeutic target

In silico design of new α-glucosidase inhibitors through 3D-QSAR study, molecular docking modeling and ADMET analysis

α-Glucosidase enzyme is a therapeutic target for diabetes mellitus and its inhibitors shown a crucial importance in the treatment of this disease. Twenty oxindole based oxadiazole molecules were studied based on the combination between 3D-QSAR and molecular docking approaches in order to develop new α-glucosidase inhibitors with high predicted activities. The proposed CoMFA and CoMSIA models exhibited important Q2 values (0.544 and 0.605 respectively) and significant R2 values (0.977 and 0.935 respectively). The CoMFA and CoMSIA models were undergone to an external validation to test their proficiency; the produced R2test values are 0.950 and 0.804, respectively. Moreover, the contour maps produced by CoMFA and CoMSIA models have been exploited to determine the main groups influencing (decreasing or increasing) the α-glucosidase inhibitory activity. Therefore, two new oxindole based oxadiazole molecules with significant activities were proposed and designed. In a similar vein, molecular docking simulation was conducted to scrutinize the binding interactions between oxindole based oxadiazole molecules and α-glucosidase receptor (PDB code: 3A4A). Finally yet importantly, ADMET properties were predicted to assess the oral bioavailability of the proposed new compounds and examine their toxicity

3D-QSAR, molecular docking, molecular dynamic simulation, and ADMET study of bioactive compounds against candida albicans

Candida albicans has developed significant levels of resistance to traditional antifungals, posing a danger to world health. In this research, the potential inhibitory of a class of twenty-five triazole molecules revealed an activity against candida albicans was addressed by using the three dimensional quantitative structure-activity relationship approach. The reliable models developed by CoMFA and CoMSIA/SEA exhibited high values of Q2 (0.620 and 0.733) respectively, and notable values of R2 (0.840 and 0.890) respectively. CoMFA and CoMSIA/SEA contour maps bring a set of information that may be invested to identify the key sites that have an important influence on the candida albicans activity. These findings lead us to design four new triazole compounds with good predicted activity. The new triazole molecules were undergone to in-depth study by assessing their oral bioavailability and toxicity using in silico ADMET prediction. The new molecules T1, T2 and T3 exhibited good properties in terms of numerous pharmacokinetics parameters as absorption, BBB penetration and toxicity. In addition, molecular docking was conducted to identify the types and mode of interactions between triazole ligands and the receptors. The reached findings appeared the high stability of the new triazole scaffolds at the active site of the receptor (PDB code: 2Y7L). The molecule T1 which is exhibited good stability in the active pocket of the receptor was further subjected to a molecular dynamics (MD) simulation using 20 ns in order to scrutinize the protein's comparative conformational dynamics following ligand binding. MD simulation for 20 ns reveals promising results for the molecule T1

Localization and Absorption of Light in 2D Composite Metal-Dielectric Films at the Percolation Threshold

We study in this paper the localization of light and the dielectric properties of thin metal-dielectric composites at the percolation threshold and around a resonant frequency where the conductivities of the two components are of the same order. In particular, the effect of the loss in metallic components are examined. To this end, such systems are modelized as random $L-C$ networks, and the local field distribution as well as the effective conductivity are determined by using two different methods for comparison: an exact resolution of Kirchoff equations, and a real space renormalization group method. The latter method is found to give the general behavior of the effective conductivity but fails to determine the local field distribution. It is also found that the localization still persists for vanishing losses. This result seems to be in agreement with the anomalous absorption observed experimentally for such systems.Comment: 14 page latex, 3 ps figures. submitte