Defect-induced photoluminescence from gallium-doped zinc oxide thin films: influence of doping and energetic ion irradiation.

Herein, we present defect-induced photoluminescence behavior of Ga-doped ZnO (GZO) thin films with varying doping (Ga) concentrations and energetic ion irradiation. The Ga-doped ZnO thin films were prepared by a sol-gel spin-coating method. Micro-photoluminescence (µ-PL) was carried out to investigate the defect-related emission with the variation of doping concentration and ion irradiation. The PL spectra revealed that all films showed near-band-edge (NBE) emission along with a broad visible emission band, consisting of violet, blue, green, and yellow emission bands. The intensity of these emission bands was found to be strongly dependent on the Ga doping concentration and ion irradiation. Interestingly, a pronounced violet emission band around 2.99 eV (415 nm) was observed for the Ga-doped ZnO thin films with high Ga doping concentration, whereas an irradiated film with high ion fluence exhibited a strong green emission around 2.39 eV (519 nm); however, we concluded that the violet emission might have originated from zinc interstitial defects (Zni), and the concentration of Zni increased with the increasing doping concentration. The green emission is ascribed to the oxygen vacancies (VO), and the concentration of the VO defects increases with the increasing ion fluence. Thus, the µ-PL spectra of the irradiated films with emission dominating in the blue and green regions could be attributed to the formation of extended defects such as clusters and ionizing centers of Zni and VO. Herein, an in-depth understanding of the variation in defects related to the emission bands from these films is reported and correlated with the transport properties of these films for their possible optoelectronic applications.

Dust mite induces multiple polar T cell axes in human skin.

BACKGROUND: House dust mite/HDM atopy patch test/APT elicits positive reactions in a high fraction of atopic dermatitis/AD and healthy individuals. Experimental systems for new-onset/chronic AD are needed to support rapid therapeutic development, particularly since animal models representing human AD are lacking. While HDM APT has been considered to simulate AD, its suitability to model AD's emerging Th2/Th22 phenotype with Th1 and Th17 components is unknown. OBJECTIVE: To assess whether HDM APT reproduces AD. METHODS: Positive HDM APTs (n = 15) from patients with and without AD were evaluated, using genomic and immunohistochemistry studies, against intrapersonal control skin. RESULTS: APT lesions showed higher T cell and dendritic cell infiltrates vs. CONTROLS: Seven hundred and forty-three up- and 326 downregulated genes were differentially expressed in HDM APT (fold change >2 and false discovery rate < 0.05), with increased expression of Th2, Th9, Th17/Th22 polar cytokines (i.e. IL-5, IL-13, IL-9, IL-17, IL-22). CONCLUSION: While HDM caused significant Th2 skewing, it also illustrated differences in Th2 induction and barrier defects; thus, HDM APT does not fully simulate AD. Given its widespread availability and sensitization rates, HDM may potentially be a useful tool that represents select aspects of AD, psoriasis, or contact dermatitis.

The impact of lifestyle stressors, menstrual pattern, and cardiometabolic risk factors on young females with cholelithiasis.

BACKGROUND: Lifestyle and nutritional transitions in the society driven by globalization have led to the rising burden of cholelithiasis. The present study was done to assess the impact of lifestyle, stress, menstrual pattern, and cardiometabolic risk factors on young females with cholelithiasis. MATERIALS AND METHODS: A hospital-based case-control study was conducted on young females of 18-45 years. Cases and age-matched controls were compared on their lifestyle parameters like demography, marital status, occupation, educational status, family income, stress along with menstrual pattern, cardiometabolic parameters like anthropometric measures, blood pressure (BP), fasting blood sugar (FBS), and lipid profile. Chi-square test and unpaired t-test were used for the analysis of data using SPSS software, and P < 0.05 was considered statistically significant. RESULTS: The majority of the cases were from rural areas, married, homemakers leading a comparatively sedentary lifestyle consuming more red meat, less literate, and belonged to a lower economic group with significantly more stress compared to controls. The age of menarche, neither the regularity nor irregularity of the menstrual cycle (regular cycle 21-35 days), showed any difference, but cases had significantly more pregnancies and usage of oral contraceptives compared to controls. Waist-height ratio, systolic BP, FBS, triglyceride, low-density lipoprotein (LDL), and very low-density lipoprotein (VLDL) were significantly higher in cases. Cases had a 14.4 times more risk of developing metabolic syndrome when compared with controls. CONCLUSION: Married, rural, less literate Indian women leading a sedentary lifestyle, consuming more of red meat, and soft drinks with increased psychosomatic stress are more prone to develop cholelithiasis. Women who use hormonal contraceptives have increased occurrence of cholelithiasis and they were more prone to develop metabolic syndrome. The need for the hour is health education, to implement simple lifestyle changes, thereby decreasing the incidence of cholelithiasis in young females.

Continuum of Surgical Skill Acquisition for the Postgraduate Residents During COVID Pandemic: Role of Advanced Simulators in a Multipronged Modular Approach.

Skill acquisition with required competencies as defined by the National Medical Commission for the postgraduate surgical residents can happen in a step-wise manner from novice or advanced beginner to competent levels. This requires well-defined program-specific objectives, teaching-learning and assessment methods as per the competency-based medical education curriculum. Various modalities of teaching for the residents are adapted during the COVID pandemic to maintain the continuum of learning. In this study, we have attempted to develop, implement, and evaluate the effectiveness of acquiring laparoscopic surgical skills using advanced simulators and with large live animal in a real-life situation by a modular training approach. This skill-based program was developed and implemented for final year General Surgery postgraduate residents of Yenepoya Medical College for training laparoscopic surgical competencies. The training was conducted at Advanced Simulation Centres of Yenepoya (Deemed to be University), Mangalore, Karnataka, India. Three training modules were prepared based on the competency-based medical education curriculum for incremental training with advanced simulators and large live animals in a real-life situation which included the sessions on briefing, scenarios, simulations, hands-on activities, debriefing, feedback, and assessment methods. Assessment after the modular training showed statistically significant improvement in their scores, and they scaled up their skill acquisition ladder after each module. The residents and faculty felt that integration from different specialties has increased their confidence levels and communication skills, exploring team dynamics with 1:1 mentorship to make them competent emphasizing the effectiveness of simulation-based training even during the pandemic.

Models for cannabinoid-1 receptor antagonistic activity of substituted 2-(3-pyrazolyl)-1,3,4-oxadiazoles.

Antagonism of cannabinoid receptor-1 has emerged as a most promising therapeutic target for the development of anti-obesity drugs. In the present study, an in silico approach using decision tree, random forest and moving average analysis has been applied to a data set comprising of 76 analogues of substituted 2-(3-pyrazolyl)-1,3,4-oxadiazoles for development of models for prediction of antagonistic activity of cannabinoid receptor-1. A total of 46 2D and 3D molecular descriptors of diverse nature were employed for decision tree and random forest analysis. The values of majority of these descriptors for each analogue involved in the dataset were computed using E-Dragon software (version 1.0). Random forest correctly classified the analogues into active and inactive with an accuracy of 95%. A decision tree was also utilized for determining the importance of molecular descriptors. The decision tree learned the information from the input data with an accuracy of 99% and correctly predicted the cross-validated (10 fold) data with an accuracy up to 90%. Finally, three molecular descriptors of diverse nature (including best descriptor identified by decision tree analysis) were subsequently used to build suitable models using moving average analysis. These models resulted in the prediction of cannabinoid receptor-1 antagonistic activity with an accuracy of 95-96%. High predictability of proposed models offer vast potential for providing lead structures for the development of potent cannabinoid receptor-1 antagonists for the treatment of obesity.

Models for prediction of (V)600(E)BRAF and melanoma cells growth inhibitory activities of pyridoimidazolones.

Targeted inhibition of activated BRAF mutation has emerged as a most promising and putative therapeutic approach for the anticancer drug development. In the present study, an in-silico approach using decision tree and moving average analysis has been applied to a data set comprising of 43 analogues of pyridoimidazolones for development of models for prediction of both (V)600(E)BRAF and melanoma cells (BRAF WM266.4) growth inhibitory activities. A decision tree was mainly employed for determining the importance of molecular descriptors (n=46). The value of majority of these descriptors for each analogue in the dataset was computed using E-Dragon software (version 1.0). The decision tree learned the information from the input data with an accuracy of 98% and correctly predicted the cross-validated (10-fold) data with accuracy up to 79%. A total of three non-correlating descriptors, identified best by the decision tree analysis, were subsequently utilized for development of suitable models using moving average analysis. These proposed models resulted in the prediction of (V)600(E)BRAF inhibitory activity (IC50) and melanoma cells growth (SRB GI50) inhibitory activity with an overall accuracy of ≥90%. The statistical significance of models/descriptors was assessed through intercorrelation analysis, sensitivity, specificity and Matthew's correlation coefficient.

Setup for in situ x-ray diffraction study of swift heavy ion irradiated materials.

An in situ x-ray diffraction (XRD) setup is designed and installed in the materials science beam line of the Pelletron accelerator at the Inter-University Accelerator Centre for in situ studies of phase change in swift heavy ion irradiated materials. A high vacuum chamber with suitable windows for incident and diffracted X-rays is integrated with the goniometer and the beamline. Indigenously made liquid nitrogen (LN2) temperature sample cooling unit is installed. The snapshots of growth of particles with fluence of 90 MeV Ni ions were recorded using in situ XRD experiment, illustrating the potential of this in situ facility. A thin film of C60 was used to test the sample cooling unit. It shows that the phase of the C60 film transforms from a cubic lattice (at room temperature) to a fcc lattice at around T=255 K.

Role of moving average analysis for development of multi-target (Q)SAR models.

In modern drug discovery era, multi target- quantitative structure activity relationship [mt- (Q)SAR] approaches have emerged as novel and powerful alternatives in the field of in-silico drug design so as to facilitate the discovery of new chemical entities with multiple biological activities. Amongst various machine learning approaches, moving average analysis (MAA) has frequently exhibited high accuracy of prediction of diverse biological activities against different biological targets and experimental conditions. Role of MAA in developing (Q)SAR models for prediction of single/dual or multi target activity has been briefly reviewed in the present article. Subsequently, MAA was successfully utilized for developing mt-(Q)SAR models for simultaneous prediction of anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities of benzyl phenyl ether derivatives. The statistical significance of models was assessed through intercorrelation analysis, sensitivity, specificity and Matthew's correlation coefficient. Proposed MAA based models were also validated using test set. High predictability of the order of 80% to 95% amalgamated with safety (indicated by high value of selectivity index) of proposed mt-(Q)SAR models justifies use of MAA in developing models in order to obtain more realistic and accurate results for prediction of anti-protozal activity against multiple targets. Active ranges of the proposed models can play a significant role in the development of novel, potent, versatile and safe anti-protozoal drugs with improved profile in terms of both anti-Plasmodium falciparum and anti-Trypanosoma brucei rhodesiense activities.

A morphologic and fluorophotometric analysis of the corneal endothelium in type I diabetes mellitus and cystic fibrosis.

Seven patients with type I diabetes mellitus (Group 1), seven with normoglycemic cystic fibrosis (Group 2), seven with hyperglycemic cystic fibrosis (Group 3), and ten age-matched control subjects underwent corneal fluorophotometry and quantitative specular microscopy. Group 1 had background microangiopathic retinopathy but no evidence of proliferative disease by fluorescein angiography. Significant increases in mean corneal endothelial permeability and mean pump rate occurred in Group 1, indicating a defect in the endothelial barrier function early in type I diabetes mellitus. Similar significant increases in mean corneal endothelial permeability and mean pump rate occurred in both cystic fibrosis groups. The greatest increase was found in Group 3, suggesting a primary defect in the endothelial barrier function in cystic fibrosis, aggravated by the hyperglycemic state. No morphologic abnormalities were noted in Group 1, but both cystic fibrosis groups had smaller mean cell areas than did the control group. There were significant differences in the morphologic and functional correlations between Groups 1 and 3, suggesting different mechanisms for the increased endothelial permeability in these two disorders.

Half-life of cotton-wool spots in the acquired immunodeficiency syndrome.

Cotton-wool spots are a hallmark of human immunodeficiency virus (HIV) retinopathy in the acquired immunodeficiency syndrome (AIDS). We analysed the half-life of cotton-wool spots in AIDS in a prospective study, and found the average time to disappearance to be 6.9 weeks. HIV retinopathy differs from diabetic retinopathy in having a smaller size cotton-wool spot and a much shorter half-life, suggesting a patchy involvement of the retinal capillaries in AIDS and a widespread capillary disease in preproliferative and proliferative diabetic retinopathy.

Ocular-systemic interrelationships in acquired immunodeficiency syndrome.

We analysed the correlation between ophthalmic and systemic findings in 125 subjects with AIDS and 50 subjects with AIDS-related complex (ARC). Positive eye findings were defined as the presence of cotton-wool spots (CWS) or cytomegalovirus (CMV) retinitis. The presence of positive eye findings was significantly more frequent in AIDS than in ARC (P = 0.0001). Both lowest haematocrit and lowest T-helper cell count were significantly lower in AIDS than in ARC, and also lower in subjects with positive eye findings than in those with negative eye findings. No association was found between ocular findings and the following: risk factors for human immunodeficiency virus (HIV) transmission; positive titres for CMV, herpes simplex, Epstein-Barr virus (EBV), and toxoplasmosis; systemic infections; and intake of azidothymidine (AZT). Patients with AIDS and CWS were similar to patients with AIDS and CMV retinitis in viral serology, haematocrit, T-helper count, and survival. Positive eye findings, low haematocrit, and low T-helper count are poor prognostic signs for survival in AIDS.

Epidemiological investigation of cholera outbreak in a periurban slum colony in Chandigarh.

An investigation was carried out in a periurban slum colony in Chandigarh in September 1999 following a report of two microscopically confirmed cases of cholera admitted in Govt. Medical College Hospital, Chandigarh. Rapid survey in the colony covering a population of 1404 found that there were 14 cases of diarrhoea in the colony with attack rate of 9.97/1000 population. Majority (70%) of cases were females and 62% cases were under five years of age. Health education, ORS packets and medications were distributed to cases. Water sampling was also done and it was found that water from one of the hand pump was positive for V. cholerae 01 biotype El Tor serotype Ogawa. Closing of that hand pump and chlorination of drinking water in other parts of slum was recommended to higher health authorities, which was done immediately. Surveillance for diarrhoeal diseases was found to be poor. Provision of safe drinking water, improving sanitation and strengthening of disease surveillance is necessary for control of cholera and other diarrhoeal diseases in slum areas.

Comparative histopathology of scabies versus nodular scabies.

Comparative histopathology was studied in 25 cases of scabies versus 25 cases of nodular scabies which were selected from Dermato-Venereology out patients. Salient differences observed were that in scabies lifting of stratum corneum at places was seen in all 100% cases, spongiosis in 100%, spongiotic vesicles in 28%, burrows in 56%, mite in 40% and vasculitis in 28% whereas in nodular scabies acanthosis was seen in 100%, pseudo epitheliomatous hyperplasia in 8%, burrows in 48%, mite in 24% and vasculitis in 84%. In nodular scabies, dermal infiltrate in 32% cases was arranged as lymphoid follicles with admixture of plasma cells and eosinophils.

Phase angle measurement in pulmonary tuberculosis patients and control subjects using bio-impedance analysis.

BACKGROUND: Bio-impedance is the measure of impedance of the body. Impedance consists of resistance and reactance. Phase angle (PA) is the tan value of the ratio of reactance versus resistance. PA depends on cell membrane integrity and on body cell mass. Earlier studies have shown a correlation between PA values and body cell mass. Body cell mass varies in chronic diseases like HIV infection, tuberculosis, cancers and chronic renal failure. AIMS: The aim of this study was to compare the PA values of tuberculosis patients (TB) with that of control subjects and to compare the anthropometric values between the groups. MATERIAL AND METHODS: Bioimpedance analysis and PA measurements were done using Bodystat Quadscan 4000 machine on 30 tuberculosis patients and controls between the age group of 18 to 50 years. RESULTS: The PA values were 5.09 +/- 1.11 degrees and 7.2 +/- 1.27 degrees in TB patients and control subjects respectively. PA values were positively correlated with Body mass index (BMI) in TB patients and control (r = 0.42 and 0.011, both p < 0.001). Mean difference and its 95% confidence interval between groups for PA were -2.11 (-2.72, -1.49), for weight -13.9 (-18.1, -9.7), for BMI -5.65 (-7.1, -4.2), for corrected arm muscle area (CAMA) -9.91 (-13.2, -6.6) and for impedance 152.6 (106.6, 198.6). PA, weight, BMI and CAMA were significantly higher in control subjects and impedance was lower in control groups using independent sample t test. CONCLUSIONS: PA and nutritional status were significantly low in TB patients as compared with control subjects.

Classification models for anticancer activity.

Despite significant research in understanding of neoplastic diseases, the success rate for oncology drugs is relatively very low. A major challenge before the scientific community is to design new chemical entities that will be highly selective for cancer cells so as to minimize side effects. Classification models (CMs) models play a prominent role in prediction of the biological properties of newly designed compounds before their synthesis and prevent non-optimal use of resources. Though correlation models far outnumber classification models for development of various therapeutic agents but the significance of classification models for development of anti-cancer agents can not be underestimated. Various techniques employed for development of classification models for anti-cancer activity have been briefly reviewed. Moreover, successful use of some of these classification techniques for the development of models for anti-proliferative activity has been illustrated using a data set comprising of 53 analogues of N-Benzoylated phenoxazines and phenothiazines. Resulting classification models with high degree of accuracy can play a vital role in providing lead structures for the development of novel anti-proliferative agents for cancer chemotherapy.

Predicting biological activity: computational approach using novel distance based molecular descriptors.

Four novel distance based molecular descriptors termed as superpendentic eccentric distance sum indices 1-4 (denoted by:∫P-1EDS, ∫P-2EDS, ∫P-3EDS and ∫P-4EDS) as well as their topochemical counterparts (denoted by:∫cP-1EDS, ∫cP-2EDS, ∫cP-3EDS and ∫cP-4EDS) have been conceptualized and developed in the present study. The sensitivity towards branching, discriminating power, and degeneracy of the proposed novel descriptors were investigated. Utility of these indices was investigated for development of models through decision tree and moving average analysis for the prediction of human corticotropin releasing factor-1 receptor binding affinity of substituted pyrazines. A wide variety of 46 2D and 3D molecular descriptors including proposed indices was employed for development of models through decision tree and moving average analysis. The calculation of most of these descriptors for each compound of the dataset was performed using online E-Dragon software (version 1.0). An in-house computer programme was also employed to calculate additional topological descriptors which did not figure in E-Dragon software. The decision tree classified and correctly predicted the input data with an impressive accuracy of 92% in the training set and 71% during cross-validation. A total of three descriptors, identified by decision tree, were subsequently utilized for development of suitable models using moving average analysis. These models predicted human corticotropin releasing factor-1 receptor binding affinity with an accuracy of ≥85%. The statistical significance of models was assessed through sensitivity, specificity and Matthew's correlation coefficient. High discriminating power, high sensitivity towards branching amalgamated with negligible degeneracy offer proposed descriptors a vast potential for use in the quantitative structure-activity/property/toxicity relationships so as to facilitate drug design.