Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety.

Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI-MS) methods. These parameters are evaluated using B3LYP/6-311++** density functional theory (DFT) implemented on Gaussian code. Ion-molecule chemistry through the selection of reagent ions, reaction energetics and kinetics, thermodynamic stability, and reactivity of molecules deemed to foster VOC identification and quantification via CI-MS techniques. The VOCs under study are expected to undergo exothermic reactions from H3 O+ , NH4 + , NO+ , and O2 + ions, except endothermic proton transfer from NH4 + to 2-hydroxy-4-methoxybenzophenone and 2,3,4-trihydroxy benzophenone. These compounds possess less proton affinities than NH3 and are least stable in their protonated forms. The DFT computed properties provide the basis for developing reliable and accurate methods to detect and measure the presence of benzophenone and its derivatives in packaging materials and food products.

Effect of milnacipran on brain­derived neurotrophic factor and oxidative stress biomarkers in patients of major depressive disorder.

Emerging hypotheses in the pathophysiology of major depressive disorder (MDD) suggest important role of neurotrophic factors and oxidative stress. This study assessed the effect of milnacipran (a dual serotonin­noradrenaline reuptake inhibitor) on brain­derived neurotrophic factor (BDNF) and oxidative stress biomarkers i.e., malondialdehyde (MDA), glutathione­s­ transferase (GST) and glutathione reductase (GR) in patients of MDD. Thirty patients (aged 18 to 60 years) with MDD diagnosed by DSM­IV criteria, with Hamilton Depression Rating scale (HAM­D) score ≥ 14 were included in the study. Patients were given milnacipran in the doses of 50­100 mg once daily. Patients were followed up for 12 weeks. HAM­D score at the start of treatment was 17.8±1.7 which significantly reduced to 8.9±3.1 at 12 weeks of treatment. In responders, the plasma BDNF levels increased significantly at 12 weeks post treatment. There was no significant change in the pre­ and post­treatment values of oxidative stress parameters (MDA, GST and GR) after 12 week treatment. Milnacipran is effective and well tolerated in MDD patients, and its therapeutic response is associated with an increase in plasma BDNF levels. However, milnacipran did not affect oxidative stress biomarkers.

Theoretical Investigation of Charge Transfer from NO+ and O2+ Ions to Wine-Related Volatile Compounds for Mass Spectrometry.

Density-functional theory (DFT) is used to obtain the molecular data essential for predicting the reaction kinetics of chemical-ionization-mass spectrometry (CI-MS), as applied in the analysis of volatile organic compounds (VOCs). We study charge-transfer reactions from NO+ and O2+ reagent ions to VOCs related to cork-taint and off-flavor in wine. We evaluate the collision rate coefficients of ion-molecule reactions by means of collision-based models. Many NO+ and O2+ reactions are known to proceed at or close to their respective collision rates. Factors affecting the collision reaction rates, including electric-dipole moment and polarizability, temperature, and electric field are addressed, targeting the conditions of standard CI-MS techniques. The molecular electric-dipole moment and polarizability are the basic ingredients for the calculation of collision reaction rates in ion-molecule collision-based models. Using quantum-mechanical calculations, we evaluate these quantities for the neutral VOCs. We also investigate the thermodynamic feasibility of the reactions by computing the enthalpy change in these charge-transfer reactions.

Prevalence of cognitive dysfunction, psychological morbidity and abuse in the community-based elderly population in India.

BACKGROUND: The elderly population in India is expected to grow enormously by 2050 owing to an increase in life expectancy. Community-based data on the prevalence of psychological morbidity, abuse and cognitive dysfunction are scarce. AIMS: To determine the prevalence of cognitive dysfunction, psychological morbidity and abuse in the elderly population in a resettlement colony from East Delhi, India. METHODS: A cross-sectional study was conducted on the elderly population of a resettlement colony, in East Delhi, comprising 5 blocks and 12 subblocks with a total population of 65 000. The study was carried out within 2 months from April to August 2017. The self-reported questionnaires were administered to detect cognitive dysfunction, psychological morbidity, social support and pattern of abuse. RESULTS: The mean age of the study subjects was 70.29 years (53.8% were males, 78.8% were married, 86.9% were Hindus and 75% were living with children). A total of 106 subjects (66.6%) belonged to the lower socioeconomic strata with 120 (75%) living with children. Most of the subjects (70.6%) studied below the primary level of education. As detected on Goldberg General Health Questionnaire-12, 56.9% of the subjects had psychological morbidity. On Dementia Assessment by Rapid Test, 33.1% of subjects were screened positive. The pattern of abuse reported was as follows: emotional abuse (16.9%), physical abuse (7.5%), sexual abuse (1.9%) and social neglect (18.1%). The social support score was found to be 46.22 (12.22). CONCLUSION: The results of this community-based study signify that appropriate steps at the policy level need to be undertaken so that abuse as well as neglect can be prevented. In addition, screening the elderly population helps to detect early cognitive dysfunction, psychological morbidity, abuse victims and individuals with poor support.

Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine.

We compute the proton transfer rates to a range of volatile organic compounds (VOCs) related to cork taint in wine. These rates are useful to support quantification in proton-transfer-reaction mass spectrometry (PTR-MS) and in selected-ion flow-tube mass spectrometry (SIFT-MS). We apply the average dipole orientation theory and the parameterized trajectory method to evaluate the rate coefficients for proton transfer occurring in ion-molecule collision, from both H3 O+ and NH 4 + to the VOCs. The main input ingredients for these methods are the electric dipole moment and polarizability of the VOC molecules, which we evaluate by means of quantum chemical calculations based on density functional theory. We provide new data for proton transfer rate coefficients of compounds responsible for cork taint and off-flavor in wine such as chloroanisoles, bromoanisoles, methylisoborneol, guaiacol, and terpenes.

Psychiatric and cognitive correlates of quality of life among persons with primary brain tumors.

BACKGROUND: Quality of life (QoL) in primary brain tumour (PBT) is often the main outcome measure in an otherwise incurable disease. The impact of psychiatric, cognitive correlates on quality of life in primary brain tumours is less well studied. AIMS AND OBJECTIVES: The primary objective was to find out the association of psychiatric morbidity, cognitive functions with quality of life in patients with primary brain tumours. The secondary objective was to study whether any association exists with tumour grading, laterality, location and psychiatric morbidity. MATERIALS AND METHODS: 100 consecutive patients of PBT were screened in the Neuro-behavioural Clinic. Age, gender matched 52 healthy subjects were taken for comparison. Quality of life (qol) measure (EORTC), Hospital Anxiety Depression Scale (HADS), GHQ (12 item) and Mini Mental State Examination (MMSE) were administered. RESULTS: 52 PBT cases were included, out of which 17.30% had Organic Anxiety Disorder (F06.4), 23.07% had Organic Mood disorder (F06.3%).Statistically significant association was found in EORTC qol scores and anxiety scores (p 0.001), depressive scores (p 0.029), psychiatric morbidity (p0.000) .Significant association with tumour laterality, depression scores (p0.041) was found. PBT patients had poor quality of life as compared to matched healthy volunteers (p <0.001). Significant negative correlation between EORTC B-20, cognitive scores using Spearman's Rho (p0.005; r - 0.385), implying more symptoms with poor cognitive function scores. Psychiatric morbidity, cognitive dysfunction, poor qol were noted, though no association with tumour grading, location. CONCLUSION: Regular assessments, early intervention will help in improving quality of life in PBT.

Are pregnant women also vulnerable to domestic violence? A community based enquiry for prevalence and predictors of domestic violence among pregnant women.

AIM: To generate local evidence to fill up the knowledge gap about the domestic violence faced by the antenatal females. OBJECTIVES: To screen for domestic violence in antenatal females. To explore association, if any, with socio-demographic and pregnancy related attributes among antenatal females of an urbanized village of Delhi. MATERIALS AND METHODS: Socio demographic details and pregnancy related attributes and HITS (Hurt, Insult, Threaten, Scream) questionnaire for screening domestic violence was used on 165 pregnant females in a community based setting. RESULTS: 23% of pregnant women were screened positive for domestic violence. Physical hurt was present among 60% of victims of domestic violence. The predictors for domestic violence among pregnant women as derived from logistic regression were - educational status of head of the family/husband, substance abuse by husband and history of previous abortions. CONCLUSION AND RECOMMENDATIONS: More emphasis should be given on well being of the pregnant women who are victims of domestic violence. The policy makers and program managers should integrate social welfare schemes with the RCH program and all levels of health care functionaries should be sensitized about dealing with victims of domestic violence. Laws should be implemented effectively against perpetrators of domestic violence and more importantly females should be made aware of such laws and should be motivated to report it to the legal authorities and not to take up violence for granted.

Chromium Influenced High Magnetic Moment and Half-Metallic Nature of GaN Nanotube.

Density functional theory-based calculations have been performed to analyze the electronic and magnetic properties of chromium doped (6, 0) GaN nanotube. The structural stability of GaN nano-tube has been defined in terms of formation energy, which increases as a function of magnetic impurity (Cr). The study demonstrates that the direct band gap semiconducting GaN nanotube transforms to half-metallic as a function of Cr introduction to GaN. This half metallic nature with high magnetic moment of Cr doped GaN nanotube can be a key parameter for its use in spintronics applications.

25 Hydroxyvitamin D levels, quality of life, and disability in long-standing patients of somatization.

INTRODUCTION: Somatization disorder is a debilitating condition, in which patients have multiple physical complaints with no explained cause and no relief even after consultations. AIM: The present study examined the association of 25-hydroxyvitamin D (25[OH]D) levels, quality of life, disability, and symptom profile in long standing with somatization disorder. METHODS: One-hundred three patients of somatization disorder suffering for ≥2 years, visiting psychiatry outpatient clinic during two consecutive summer season (April to June) of 2015-2016 were recruited. Symptom profile was studied using Patient-Health-Questionnaire (PHQ-15) items (somatic symptoms), PHQ-9 items (depressive symptoms), Generalized Anxiety Disorder-7 (GAD-7) item (anxiety symptoms).quality of life was assessed using the World Health Organization Quality of Life BREF 26 item, and disability measure was World Health Organization Disability Assessment Schedule (WHODAS) 2.0. 25(OH) D levels were estimated using chemiluminescence binding assay. RESULTS: The poor quality of life in somatization disorder was significantly associated with disability, symptom profile using PHQ-15, PHQ-9, and GAD-7. 25(OH)D levels were deficient in 56.31% of the study population. CONCLUSION: The high somatic symptom severity in majority of patients suffering from somatization disorder needs more attention from psychiatrists across cultures so that functional status and quality of life can be improved. Routine estimation of Vitamin D levels and correction of its deficiency may bring about symptomatic relief at an early stage, thereby reducing the morbidity associated with the disorder.

Adjustment to acquired vision loss in adults presenting for visual disability certification.

CONTEXT: Rehabilitation of the visually disabled depends on how they adjust to loss; understanding contributing factors may help in effective rehabilitation. AIM: The aim of this study is to assess adjustment to acquired vision loss in adults. SETTINGS AND DESIGN: This observational study, conducted in the Department of Ophthalmology at a tertiary-level teaching hospital, included thirty persons (25-65 years) with <6/60 in the better eye, and vision loss since ≥6-months. MATERIALS AND METHODS: Age, gender, rural/urban residence, education, current occupation, binocular distance vision, adjustment (Acceptance and Self-Worth Adjustment Scale), depression (Center for Epidemiologic Studies-Depression Scale), social support (Duke Social Support and Stress Scale), and personality (10-item Personality Inventory scale) was recorded. STATISTICAL ANALYSIS: To determine their effect on adjustment, Student's t-test was used for categorical variables, Pearson's correlation for age, and Spearman's correlation for depression, personality trait and social support and stress. RESULTS: Of 30 persons recruited, 24 were men (80%); 24 lived in urban areas (80%); 9 were employed (30%); and 14 (46.6%) had studied < Class 3. Adjustment was low (range: 33%-60%; mean: 43.6 ± 5.73). Reported support was low (median: 27.2; interquartile range [IQR]: 18.1-36.3); reported stress was low (median: 0.09; IQR: 0-18.1). Predominant personality traits (max score 14) were "Agreeableness" (average 12.0 ± 1.68) and "Conscientiousness" (average 11.3 ± 2.12). Emotional stability (average 9.2 ± 2.53) was less prominent. Depression score ranged from 17 to 50 (average 31.6 ± 6.01). The factors studied did not influence adjustment. CONCLUSIONS: Although adjustment did not vary with factors studied, all patients were depressed. Since perceived support and emotional stability was low, attention could be directed to support networks. Training patients in handling emotions, and training family members to respond to emotional needs of persons with visual disability, might contribute to reducing stress and depression.

A Study of Emotional Intelligence Among Postgraduate Medical Students in Delhi.

CONTEXT: The importance of emotional intelligence (EI) in the successful practice of medicine has been well established. However, efforts to study the same in India, especially in doctors and medical students, are lacking. This study has measured the emotional intelligence of postgraduate medical students in Delhi and aimed to identify some of the factors affecting it. METHODS: A cross-sectional analytical study, using the Schutte's Self-Report Emotional Intelligence Test, to measure the EI of 200 postgraduate medical students of two medical colleges in Delhi. Students working in clinical specialties were selected randomly and contacted by the first author. Data was collected by a self-administered questionnaire. RESULTS: The mean scores of EI among the study participants was 124.4 with a standard deviation of 12.8. The total scores possible in the scale range from 33 to 165, with higher scores representing higher EI. The age of the participants was positively associated with emotional intelligence (r = 0.187, p = 0.008). EI was also found to decrease with the increase in total workload (p=0.013), having night duty hours (p = 0.019), and having emergency duty (p = 0.037).   Conclusions: More studies to measure the EI of doctors, the factors affecting it, and possible measures to improve it, are needed. The workload of the resident doctors needs to be assessed with appropriate changes made in the total work done and the quality of work done.

Quality of Life in Patients with Coronary Artery Disease and Panic Disorder: A Comparative Study.

OBJECTIVES: The quality of life (QOL) of patients with coronary artery disease (CAD) is known to be impaired. Non-cardiac chest pain referrals are often under-diagnosed and untreated, and there are hardly any studies comparing the QOL of CAD and panic disorder related (non-cardiac) chest pain referrals (PDRC). METHODS: We assessed the psychiatric morbidity and QOL of patients newly diagnosed with CAD (n = 40) at baseline and six weeks post-treatment and compared their QOL with patients with PDRC (n = 40) and age- and gender-matched healthy controls (n = 57). Psychiatric morbidity in the CAD group was assessed using the General Health Questionnaire (GHQ12) item, Hamilton Anxiety Scores (HAM-A), and Hamilton Depression Scores (HAMD). QOL measures were determined by the World Health Organization QOL questionnaire (brief) and Seattle Angina Questionnaire. The CAD group was treated with anti-ischemic drugs (nitrates, betablockers), antiplatelet drugs (acetylsalicylsalicylic acid), anticoagulants (low molecular weight heparin, clopidogrel), and managed for risk factors. The PDRC group was treated with selective serotonin reuptake inhibitors and anxiolytics. RESULTS: Patients with panic disorder had a worse QOL than those with CAD and healthy controls in the physical domain and psychological domain (PDRC vs. CAD vs. healthy controls, p < 0.001). In the CAD group, smoking was associated with change in angina stability (p = 0.049) whereas other tobacco products were associated with change in angina frequency (p = 0.044). Psychiatric morbidity was present in 40.0% of patients with CAD. In the PDRC group, a significant correlation of HAM-A scores was noted in the physical (p = 0.000), psychological (p = 0.001), social (p = 0.006), and environment (p = 0.001) domains of QOL. Patients with panic disorder had a significant improvement in anxiety scores after treatment compared to baseline (HAM-A scores difference 21.0 [16.5-25.6]; p < 0.001). CONCLUSIONS: Patients in the PDRC group had a worse QOL than those in the CAD and healthy control groups. This highlights the need for careful diagnosis and prompt treatment of panic disorder in these patients to improve their QOL. Additionally, smoking, the use of other tobacco products, and hypercholesterolemia were associated with angina symptoms in patients with CAD.

Burden and depression in primary caregivers of persons with visual impairment.

CONTEXT: Caregivers who assist persons with visual impairment often neglect their needs, resulting in burden and depression. Rehabilitation efforts, directed to the disabled, seldom target the caregiver. AIM: To assess burden and depression in persons caring for blind individuals. SETTINGS AND DESIGN: This was a cross-sectional study carried out in the outpatient department of a tertiary-level teaching hospital in New Delhi. MATERIALS AND METHODS: Institutional Ethical Board approval was obtained and written informed consent too was obtained from the participants involved in this study. Persons with best-corrected vision <20/200 in the better eye, and their primary caregivers, were recruited. We recorded demography, other illness/disability, household income, relationship with disabled person, and caregiver burden (Caregiver Burden Scale) and depression (Centre for Epidemiologic Studies Depression Scale). STATISTICAL ANALYSIS: Statistical analysis was carried out using SPSS version 20 (Released 2011. Armonk, NY: IBM Corp.); range, average, and standard deviation were determined for age, burden, and depression. The association between burden and depression was determined using Pearson's correlation; the relationship between degree of disability and caregiver burden and depression was determined using unpaired t-test; using multiple linear regression, factors were found to be statistically significant; significance was taken at P < 0.05. RESULTS: Twenty-seven (53.0%) men and 24 (47.0%) women had visual impairment. Most caregivers (n = 40; 81.6%) were first-degree relatives or a spouse; 32 (65%) had schooling <5 years; and 29 (59%) were unemployed. Depression ranged from 21 to 52 (average 43.2 ± 5.71); it correlated with degree of disability (P = 0.012), household income (r = -0.320; P = 0.025), and burden (r = 0.616; P < 0.001). Burden ranged from 30 to 73 (average 54.5 ± 6.73) and correlated with degree of disability (P = 0.006). On multiple linear regression, burden predicted depression (r = 0.557; P < 0.001). CONCLUSIONS: Caregivers merit community support, financial benefit, interventions to diagnose and treat depression, and training in coping. Centers that provide disability certification could offer counseling.