Computational insights into phthalate ester-linked VOCs: A density functional theory (DFT)-based approach for chemical ionization mass spectrometry (CI-MS) analysis.

RATIONALE: The presence of volatile organic compounds (VOCs), notably diethyl phthalate, dimethyl phthalate, di­n­butyl phthalate, di(2­ethylhexyl) phthalate, and similar compounds in soft drinks, raises significant concerns due to their known or potential adverse health effects. Monitoring these compounds is imperative to comprehend their implications on human health and the overall quality of soft drinks. Chemical ionization mass spectrometry (CI­MS) techniques emerge as powerful tools for VOC quantification in soft drinks, offering fast analysis times, high detection sensitivity, real­time analysis capabilities, and versatility across various scientific fields. METHODS: Achieving absolute quantification of VOCs using proton transfer reaction mass spectrometry (PTR­MS) presents challenges, with individual VOC calibration proving labor intensive. Theoretical approaches pioneered by Su and colleagues, including density functional theory (DFT), offer avenues for approximating VOC concentrations and understanding ion­molecule reactions. Specifically, DFT method B3LYP/6­311++G(d, p) computes molecular parameters like dipole moment, polarizability, proton affinity, and ionization energy for large phthalate esters. Rate constants of ion­molecule reactions are determined using the parametrized trajectory method under varying E/N and temperature conditions. RESULTS: The analysis of computed parameters across seven complex molecules reveals notable findings. Bis(2­methoxyethyl) phthalate, for instance, exhibits a superior dipole moment, suggesting intensified electrostatic interactions with ions and heightened rate constants. The increased proton affinity observed in certain molecules renders them suitable for specific ionization methods. Furthermore, enthalpy change and free energy computations affirm the reactivity of ions with phthalate esters, with distinct variations noted in rate constants based on dipole moment and polarizability. CONCLUSIONS: In conclusion, the parametrized trajectory method, coupled with computational analysis of molecular parameters, offers a means to compute rate constants for ion­molecule reactions, enabling determination of VOC concentrations in soft drinks without external calibration standards in PTR­MS analyses. The observed variations in rate constants with temperature and reagent ions align with collision theory principles and existing literature findings, underscoring the utility of these approaches in VOC identification and quantification using PTR­MS.

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.

A Diffusion Tensor Imaging Study Using a Voxel-Based Analysis, Region-of-Interest Method to Analyze White Matter Abnormalities in First-Episode, Treatment-Naïve Major Depressive Disorder.

This study used fractional anisotropy (FA), a measure of diffusion tensor imaging, to analyze white matter abnormalities in 15 first-episode treatment-naïve patients with major depressive disorder (MDD) and 15 controls matched for age. An automated voxel-based analysis and a region-of-interest (ROI) method with 3T magnetic resonance imaging were used. Compared with controls, FA values were lower in the left superior longitudinal fasciculus, the left prefrontal cortex, and the left parietal region in patients with MDD. In addition, the ROI method revealed significantly lower FA values in the right hippocampus. Voxel-based analysis, a faster technique, complements the ROI method, which highlights FA values as potential biomarkers in early MDD.

Comorbidity in patients with Dhat syndrome: a nationwide multicentric study.

INTRODUCTION: There are limited numbers of studies on Dhat syndrome. Major limitations of the existing literature are heterogeneous assessment methods used to describe the comorbidity and small sample size from isolated centers. AIM: To assess comorbidity with a common methodology in patients with Dhat syndrome from multiple centers across India. METHODS: Using a cross-sectional design, this multicentric study involved assessment of 780 male patients, aged more than 16 years, across 15 study centers. MAIN OUTCOME MEASURES: ICD-10 criteria (for evaluation of psychiatric morbidity and sexual dysfunction) RESULTS: About one-third (32.8%) of the cases had no comorbidity. One-fifth (20.5%) of the patients had comorbid depressive disorders and another one-fifth (20.5%) had comorbid neurotic, stress-related and somatoform disorders. Half (51.3%) of the study sample had comorbid sexual dysfunction. When various combinations of comorbidities were evaluated, it was seen that more than one-fourth (28.7%) of the patients had only comorbid sexual dysfunction and one-sixth (15.9%) had only comorbid depressive/anxiety disorders. A little more than one-fifth (22.6%) had comorbidity of both sexual dysfunction and depressive/anxiety disorders. CONCLUSION: Comorbid sexual dysfunction is seen in half of the cases of Dhat syndrome, and it is more common than comorbid depressive and anxiety disorders.

Stress, anxiety, and depression among call handlers employed in international call centers in the national capital region of Delhi.

BACKGROUND: Call handlers employed in call centers repeatedly undergo stress in their day-to-day lives and this can have deleterious effects on their health. OBJECTIVES: The objectives were to study the levels of stress, anxiety, and depression, and their predictors among call handlers employed in international call centers in the National Capital Region (NCR) of Delhi. MATERIALS AND METHODS: A cross-sectional questionnaire-based survey was conducted among 375 call handlers aged 18-39 years. Depression Anxiety Stress Scale- 42 (DASS-42) was used to measure stress, anxiety, and depression along with a pretested sociodemographic questionnaire. Univariate analysis was done to find out the association of stress, anxiety, and depression with various factors. Variables with P < 0.25 were included in multiple logistic regression and three models were developed each for stress, anxiety, and depression. RESULTS: The prevalence of stress, anxiety, and depression among call handlers was 46.7%, 57.1%, and 62.9% respectively. Abnormal sleep quality, prolonged travel time, and lack of relaxation facilities at the office were predictors of stress and depression. The presence of physical ailments, the absence of hobbies, temporary/part-time employment, and traveling long-distance to office were significant predictors of anxiety among call handlers. CONCLUSION: Call handlers face a high burden of stress, anxiety, and depression. Public health specialists need to pay adequate attention to their health problems.

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.

An uncommon case of hypersexual behaviour with frotteurism.

Frotteurism is an aberrant behaviour wherein the person tends to rub or bring about physical contact between his genitals and an unrelated female to derive sexual pleasure. Our report describes an atypical case of hypersexual behaviour presenting in the form of masturbation with features of frotteurism and unipolar depression. The paper discusses the differential diagnosis and management of hypersexual behaviour.

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.

Plasma calcitonin gene-related peptide concentration is comparable to control group among migraineurs and tension type headache subjects during inter-ictal period.

Calcitonin gene-related peptide (CGRP) is known to increase during acute attack of migraine and tension type headache (TTH). However, its concentration during inter-ictal period is not known. This may help us to understand the pathophysiology of these headaches. The objectives of this study are to find out the concentration of CGRP in plasma during inter-ictal period among migraineurs and TTH and to compare it with control group through cross-sectional study from headache clinic of a tertiary centre. Study sample comprised of three groups: migraineurs, TTH subjects as well as a healthy control group. Fifty subjects in each group were included after screening for the respective inclusion criteria and exclusion criteria. None of the subjects was blood relatives of other subject. Their venous blood was drawn and plasma was separated to be kept at -70 degrees C. CGRP was analysed with commercially available ELISA kit. Data were analysed with the help of SPSS V 11.0 for Windows. Chi-square, independent sample t test and one-way ANOVA with post hoc Tukey and univariate regression were performed. Plasma CGRP concentration was not different among three diagnostic groups (F = 0.78; P = 0.49). Similarly, plasma CGRP concentration was not different among episodic TTH and chronic TTH groups (t = 0.32; P = 0.97) and comparison of episodic and chronic migraine groups also revealed similar results in this study (1.14 vs. 0.94 ng/ml; P = 0.23). The presence of aura did not affect the inter-ictal CGRP levels among migraineurs (F = 0.16; P = 0.85). In conclusion, this study suggests that migraine and TTH could be episodic disorders and subjects have comparable CGRP levels during inter-ictal period.

Polymorphism in apolipoprotein E among migraineurs and tension-type headache subjects.

Nitric oxide plays an important role in the pathogenesis of migraine as well as tension-type headache. Studies suggest that the expression of molecules involved in the pathogenesis of headache, i.e., nitric oxide and interleukin, is influenced by apolipoprotein E (APOE) and is gene specific. Hence, we hypothesized that APOE polymorphism may be associated with migraine as well as tension-type headache.The study sample comprised of three groups: migraineurs, tension-type headache subjects as well as a healthy control group. A total of 50 subjects in each group were included after screening for the inclusion and exclusion criteria. None of the subjects was a blood relative of any other subject included in the present study. Their venous blood was drawn and stored at -20 degrees C. Genomic DNA extraction was performed with a commercial kit and simple sequence-specific primer PCR was performed to assess the APOE polymorphism. Data were analyzed with the help of SPSS V11.0 for Windows. chi(2) test and logistic regression analysis were run. The results of the study showed that APOE epsilon2 gene increases the risk of migraine as compared to the control group and the tension-type headache group (OR=4.85; 95% CI=1.92-12.72; P<0.001 and OR=2.31; 95% CI=1.08-4.94; P=0.01, respectively). Interestingly, APOE epsilon4 gene was protective against migraine as well as tension-type headache. This study shows that APOE epsilon2 gene increases the risk of migraine, while APOE epsilon4 gene is protective against migraine and tension-type headache. Further research is required to confirm the findings of the present study in a larger sample and to elucidate the role of APOE polymorphism in headache.

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.