Bhageerath: an energy based web enabled computer software suite for limiting the search space of tertiary structures of small globular proteins

We describe here an energy based computer software suite for narrowing down the search space of tertiary structures of small globular proteins. The protocol comprises eight different computational modules that form an automated pipeline. It combines physics based potentials with biophysical filters to arrive at 10 plausible candidate structures starting from sequence and secondary structure information. The methodology has been validated here on 50 small globular proteins consisting of 2–3 helices and strands with known tertiary structures. For each of these proteins, a structure within 3–6 Å RMSD (root mean square deviation) of the native has been obtained in the 10 lowest energy structures. The protocol has been web enabled and is accessible at

<i>Sanjeevini: </i>A comprehensive active site directed lead design software

21-33Sanjeevini - a comprehensive active site directed lead compound design software, based on the on-going research in our laboratory, is described here. The computational pathway integrates several protocols proceeding from the design of chemical templates to lead-like molecules, given the three dimensional structure of the target protein and a definition of its active site. A conscious attempt has been made to handle the target biomolecule and the candidate drug molecules at the atomic level retaining system independence while providing access for systematic improvements at the force field level. Concerns related to geometry of the molecules, partial atomic charges, docking of candidates in the active site, flexibility and solvent effects are accounted for at the current state-of-the-art. To ensure theoretical ri gor, binding free energy estimates are developed for candidate molecules with the target protein within the framework of statistical mechanics. We present herein, the technical and scientific features of Sanjeevini, its validation and scope for further improvement. Some modules of Sanjeevini have been made accessible at http ://www.scfbio-iitd.res. in/drugdes/ sanjeevini.html

Visual dynamic e-module as a tool to fulfill informational needs and care continuum for diabetic patients

Introduction: Diabetes can be envisaged as a lifelong phenomenon having the ominous odds for multisystemic involvement in the duration of disease. The probabilities of the occurrence of these events are influenced by the adopted lifestyle. Hence, information about the disease and lifestyle modification are vital from the perspective of prognostics. This study attempts to explore the potential of a "visual dynamic tool" for imparting knowledge and consequently  received acumen by diabetic patients. Objectives: To appraise the effectiveness of a constructed visual dynamic module (encompassing the various dimensions related to and affected by diabetes) by capturing the opinions, perceptions, and experiences of the diabetic patients who underwent intervention through the module. Materials and Methods: A visual e-module with dynamically imposed and animated images in the vernacular (Hindi) was prepared. This module was instituted among the diabetic patients in a logical sequence for consecutive 3 days. All the diabetic patients who underwent this intervention were interviewed in depth in order to ascertain the effectiveness of the module. These interviews were analyzed by thematic and framework analyses. Result: The visual module was perceived by the diabetic patients as an optically engaging tool for receiving, connecting, and synthesizing information about diabetes. They sensed and expressed the ease to connect with the images and labeled the received information as inclusive. Conclusion: Initial evidences suggest that visual e-module is an effective and efficient tool for knowledge management in diabetes. This issue may be further explored at diverse academic and clinical settings for gathering more information for efficacy

Incidence and Causes of Iatrogenic Hypoglycemia in the Emergency Department

Introduction: Hypoglycemia is frequently encountered in the emergency department (ED) and has potential for serious morbidity. The incidence and causes of iatrogenic hypoglycemia are not known. We aim to describe how often the cause of ED hypoglycemia is iatrogenic and to identify its specific causes.Methods: We included adult patients with a chief complaint or ED diagnosis of hypoglycemia, or an ED glucose value of ≤70 milligrams per deciliter (mg/dL) between 2009–2014. Two independent abstractors each reviewed charts of patients with an initial glucose ≤ 50 mg/dL, or initial glucose ≥ 70 mg/dL with a subsequent glucose ≤ 50 mg/dL, to determine if the hypoglycemia was caused by iatrogenesis. The data analysis was descriptive.Results: We reviewed the charts of 591 patients meeting inclusion criteria. Of these 591 patients, 99 (17%; 95% confidence interval, 14-20%) were classified as iatrogenic. Of these 99 patients, 61 (61%) cases of hypoglycemia were caused by insulin administration and 38 (38%) were caused by unrecognized malnutrition. Of the 61 patients with iatrogenic hypoglycemia after ED insulin administration, 45 and 15 patients received insulin for hyperkalemia and uncomplicated hyperglycemia, respectively. One patient received insulin for diabetic ketoacidosis.Conclusion: In ED patients with hypoglycemia, iatrogenic causes are relatively common. The most frequent cause was insulin administration for hyperkalemia and uncomplicated hyperglycemia. Additionally, patients at risk of hypoglycemia in the absence of insulin, including those with alcohol intoxication or poor nutritional status, should be monitored closely in the ED