Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications.

CONTEXT: The new series of donor-π-acceptor dyes have been designed using pyridine derivatives as a donor group and thienothiophene as a π-spacer group, which were linked via 10 acceptor groups. The highest occupied molecular orbital energies range from - 6.177 to - 5.786 eV, whereas the lowest unoccupied molecular orbital energies range from - 2.181 to - 3.664 eV. A6 dye has smaller energy gap, lower hardness, higher electrophilicity index, and good photovoltaic performance than other sensitizers. The lowest dihedral angle is observed in A1, A2, A6, A7, and A8 which are appropriate for intramolecular charge transfer between the molecules. The A8 has higher light harvesting efficiency, which increases the photovoltaic efficiency of the designed dye. The A6, A7, and A8 dyes spend less time in the excited state, which means they emit photons more efficiently than other dyes. The interaction between donor to π-spacer (red line) parts of the dyes has the bonding interaction (positive), and π-spacer to acceptor (blue line) parts of the dyes have the bonding and antibonding (negative) behaviours. The dyes A5 and A9 have 305.79 and 357.71 times higher ß0 values than urea (0.781 × 10-30 esu) molecules. The spectral properties of the A6 dye strongly affect the structural modification. METHODS: The density functional theory (DFT) and time-dependent DFT (TD-DFT) approach B3LYP/6-311G (d,p) basic set were used to optimize the designed dyes. All the calculations are performed using Gauss view 6.0 and Gaussian 09 software. The density of state spectrum is plotted using Gauss sum 2.6.

In silico analysis of selected nutrition rich fruit of Bunch berry (Lantana camara) constituents as human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) inhibitory agents.

Background: Bunch berry (Lantana camara) is primarily composed of flavonoids and vitamin C; therefore, it has been shown to possess various medical characteristics, including the ability to relieve fever, inflammation, and urinary tract infections. Objective: In this study, we intended to assess twenty chosen constituents of Bunch berry as potent inhibitory agents of human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) employing in silico techniques. Methods: The twenty chosen Bunch berry components were examined about docking behaviour of hAchE, hCA-II and hCES-I by using the Swissdock method. Apart from to docking, Molecular physico-chemical, drug-likeness, ADME (ingesting, dispersing, metabolising, and excreting), and toxicity assessments were also performed utilising the Molinspiration, Swiss ADME, pkCSM, and STITCH web sites, correspondingly. Results: Eight ligands (40 %) have exhibited strict adherence to Lipinski's rule of five (Ro5), according to molecular physico-chemical study. Drug-likeness property analysis has shown that five ligands (25 %) of Bunch berry predicted to exhibit moderate bioactivity score against all the descriptors. ADME analysis has shown that five ligands (25 %) of Bunch berry are predicted to possess high gastrointestinal absorption property Toxicity analysis has shown that six ligands (30 %) of Bunch berry are predicted to have hERG II (Human ether-a-go-go-related gene) inhibition activity. According to the docking analysis, lantic acid has the lowest atomic binding energy for all three target enzymes, hAchE (-6.23 kcal/mol), hCA-II (-4.46 kcal/mol), and hCES-I (-5.99 kcal/mol), respectively. Conclusions: Thus the current find provides an advanced understanding the twenty selected ligands of Bunch berry as potent inhibitory agents of human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1).

Aggressive behavior and its associated factors among persons with mental illness: An observational study.

BACKGROUND: Aggressive behavior of psychiatric inpatients causes severe complications during treatment; nursing staff needs to understand the factors associated with aggression in inpatient units to prevent aggression. AIM: This study aimed to examine the level of aggression and its associated factors. MATERIALS AND METHODS: A descriptive observational design was conducted among aggressive patients. An aggressive behavior event was observed during the aggression episode. Data were collected from 55 patients with aggressive behavior using the Staff Observation Aggression Scale-Revised (SOAS-R) and Brief Psychiatric Rating Scale (BPRS). Patient-, staff-, and ward-related factors were assessed using a structured questionnaire. RESULTS: About 69% of patients had a severe level of aggressive behavior. There was a significant association between gender, the severity of symptoms, staff-to-patient ratio, ward milieu, and the number of caregivers with levels of aggression. CONCLUSION: The majority of the persons with mental illness exhibited severe aggression in a psychiatric setting. Being male, the presence of psychotic symptoms, ward milieu, staff-to-patient ratio, and availability of caregivers were significantly associated with aggression. This study adds to the existing literature by focusing on managing ward-related factors (avoiding noise and overcrowding) to prevent aggressive behavior among mentally ill patients.

Predictors of recurrence following laparoscopic minor hepatectomy for hepatocellular carcinoma in the UK.

AIMS: Minor hepatectomy, which is increasingly carried out laparoscopically (LLR), is a cornerstone of curative treatment for hepatocellular carcinoma (HCC). The majority of relevant publications however originate from regions with endemic viral hepatitis. Although the incidence of HCC in the UK is increasing, little is known about outcomes following LLR. METHODS: Consecutive patients undergoing minor (involving ≤2 segments) LLR or open resection (OLR) at our institute between 2014 and 2021 were compared. Selection from a plethora of factors potentially impacting on overall (OS) and disease free survival (DFS) was optimised with Lasso regression. To enable analysis of patients having repeat resection, multivariate frailty modelling was utilised to calculate hazard ratios (HR). RESULTS: The analysis of 111 liver resections included 55 LLR and 56 OLR. LLR was associated with a shorter hospital stay (5 ± 2 vs. 7 ± 2 days; p < 0.001) and a lower comprehensive complication index (4.43 vs. 9.96; p = 0.006). Mean OS (52.3 ± 2.3 vs. 49.9 ± 3.0 months) and DFS (33.9 ± 3.4 vs. 36.5 ± 3.6 months; p = 0.59) were comparable between LLR and OLR, respectively (median not reached). Presence of mixed cholangiocarcinoma/HCC, satellite lesions and AFP level predicted OS and DFS. In addition tumour size was predictive of DFS. CONCLUSIONS: In the studied population minor LLR was associated with shorter hospital stay and fewer complications while offering non-inferior long-term outcomes. A number of predictors for disease free survival have been elucidated that may aid in identifying patients with a high risk of disease recurrence and need for further treatment.

Evaluation of treatment delays in hepatopancreatico-biliary surgery during the first COVID-19 wave.

INTRODUCTION: The COVID-19 pandemic has caused oncological services worldwide to face unprecedented challenges resulting in treatment disruption for surgical patients. Hepatopancreatico-biliary (HPB) cancers are characterised by rapid disease progression. This study aims to assess delays in receiving surgery for this patient cohort during the first COVID-19 wave. METHODS: Patients undergoing surgery between April and July 2020 (COVID-19 period) were compared with a control group from the preceding year. Delay in receiving surgery was defined as more than 50 days between referral and surgery date. Statistical analysis was carried out to evaluate predictors of delay and short-term outcomes. RESULTS: During the COVID-19 and pre-COVID-19 periods, 94 and 115 patients underwent surgery, respectively. No patients contracted COVID-19 postoperatively. Some 118 patients waited more than 50 days for surgery versus 91 who received surgery within 50 days from referral. Independent predictors for surgical delay were undergoing surgery in the COVID-19 era (odds ratio (OR) 2.2, 95% confidence interval (CI) 1.2-4.1; p=0.015), referral pathway (OR 35.1, 95% CI 4.2-296; p=0.001) and presenting pathology (OR 8.3, 95% CI 1.2-56.1; p=0.03). Short-term outcomes were comparable between groups. CONCLUSIONS: Patient referral pathway and presenting pathology may contribute to delays in undergoing HPB cancer surgery during COVID-19 outbreaks. It is hoped that a better understanding of these factors will aid in designing shifts in healthcare policy during future pandemic outbreaks.

Effectiveness of aggression management training (AMT) on self-esteem, impulsivity, and aggressive behavior among adolescents residing in delinquent homes-A feasibility study from east India.

PURPOSE: This feasibility study examined the aggression management training (AMT) interventions on self-esteem, impulsivity, and aggressive behavior among adolescents residing in delinquent or observation homes. METHODS: A quantitative research approach with the quasi-experimental nonequivalent control group (comparison) pretest and Posttest design was adopted. A total of 32 male adolescents (16 each in experimental and comparison groups) residing in two different observation homes in the state of Bihar, India were selected by convenience sampling technique. The study evaluated the following outcome measures: self-esteem, impulsivity, and aggressive behavior for both groups at baseline and 1 month. AMT was administered to the experimental group bi-weekly for 4 weeks covering four components in 8 sessions. RESULTS: We analysed the data with independent and paired t-tests for between and within the group differences, and Pearson correlation for a relationship. AMT intervention improved self-esteem and reduced aggressive behavior and impulsivity among adolescents residing in delinquent homes. A correlation was found between aggression and impulsivity, and between self-esteem and impulsivity. PSYCHIATRIC NURSING IMPLICATIONS: The study had provided initial evidence for practice that can help psychiatric nurses significantly implement these types of interventions among significant, vulnerable, and ignored groups of adolescents detained in observation homes to prevent the occurrence of repeat offenses.

Purification of domestic laundry wastewater in an integrated treatment system consists of coagulation and ultrafiltration membrane process.

An integrated unit to purify and reuse domestic laundry wastewater consisting of coagulation, sand filtration, carbon adsorption, and ultrafiltration process is developed. Chitosan and Ameztreat 102 polyamine were used as coagulants and their treatability was measured by color, turbidity and concentration of Linear Alkylbenzene Sulphonates (LAS) at various operation conditions. As a result of the trial studies, the maximum removal efficiency was attained as (i) for Chitosan- 98.2% color, 99.3% turbidity, 100% LAS removal efficiency; (ii) for Polyamine-88% color, 99% turbidity, 100% LAS. The transport mechanism of the pollutant towards the coagulant was described using kinetic models. The thickener area calculated is 0.2436 m2 for the flow rate of 100 L/h by Kynch theory. The results were recommended that the laundry wastewater be efficiently treated in the proposed treatment train and could be reused effectively.

Self-esteem among heinous and non-heinous male delinquent adolescents- A descriptive comparative study from East India.

Background: Adolescence is the most complex stage of development that causes the greatest difficulties in their life because of frequent physical and emotional issues including deviated character and behavioral disorders. Aim: This descriptive comparative study was intended to compare self-esteem between heinous and non-heinous male delinquent adolescents residing in observation homes. Materials and Methods: A quantitative research approach with a non-experimental descriptive comparative design was adopted. One hundred and seventy-nine male delinquent adolescents (Heinous = 74, Non-Heinous = 105) residing in two observation homes were selected by convenience sampling technique based on the type of crime committed. The standardized Rosenberg's self-esteem scale was used to collect the data. Results: We analyzed the data with Chi-square for homogeneity of sample characteristics, an independent t test for comparison of self-esteem between groups, an independent t test, one-way ANOVA for the association, and stepwise regression for predictors. There was a statistically significant difference in self-esteem between groups, a significant association of self-esteem with age and duration of stay in the heinous group and with the father's education in the non-heinous group, and the father's education, mother's occupation, substance use, and order of birth had predicted the self-esteem in non-heinous group. Conclusion: The study concluded that self-esteem significantly varied between heinous and non-heinous group delinquents. This study is the first of its kind and provided initial evidence by filling the gap in the literature to understand the difference in the level of self-esteem among delinquent adolescents according to the type of crime committed.

Lived Experience of Nurses in COVID-19 Units - A Phenomenological Study from Eastern India.

Introduction: Nurses are the frontline workers who had to play multiple functions like in acute care, community, etc. but, it was stated that COVID-19 has caused immense trauma to nurses globally. Methods: A descriptive phenomenological study to explore the lived experience of nurses working in COVID-19 units was conducted among nine senior nursing officers recruited by purposive homogenous sampling and interviewed with an open-ended interview guide by ensuring data saturation. COREQ guideline were adopted for this qualitative study. Results: Qualitative data were analysed using Giorgi's framework, and themes and sub-themes were derived. The major themes that emerged in the present study were "Reactions and preparation", "Feelings and satisfaction in active duty", "Role of a helping hand", "Working experience in PPE", and "Pandemic and socialization". Each theme had further sub-themes to classify the verbatims. Conclusion: Most of the nurses had anxiety and prepared themselves to play with fire, had unrealistic hope, and mixed emotions, kept their family away and intentionally concealed information to reduce family's fear, were satisfied with training and preparation, and had unpleasant experiences with PPE, had to restrict their social activities and felt social stigma. It also concludes with the recommendation that warrants the need to improve their professional quality of life and working conditions by safeguarding nurses' physical and mental health.

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor.

Quercitrin is an anti-lung cancer agent. It is a naturally occurring flavonoid and its derivatives are mainly present in nuts and beverages. It is mainly available as a glycoside, and the quercitrin glycosides are found to prevent the metastasis of cancer. Quercitrin is optimized with 6-311++G(d,p) basis set using the B3LYP method to attain its minimum energy structure. The vibrational studies of the Quercitrin compound were elucidated with reference to Potential Energy Distribution (PED). The geometrical parameters were obtained and correlated with experimental values. To examine the nature of the charge transfer mechanism of Quercitrin, the HOMO-LUMO energy gap is computed. The anti-cancer activity of Quercitrin has been explored using molecular docking study that are used to estimate how the ligand interacts with protein, specifically to identify the best-fit orientation of the ligand, its binding mode, and intermolecular interactions of amino acid residues in the binding region of B-RAF kinase protein. The binding affinity of the compound Quercitrin (-7.14 kcal/mol) was found using AutoDock and validated with a Glide XP score in Schrodinger tool (-8.01 kcal/mol). MD simulations of protein-ligand complexes were monitored for 100 ns, from which the RMSD, RMSF, Rg, H-bonds, and interaction energy calculations were executed. From these investigations, it is identified that the compound quercitrin has maintained good structural stability, compactness, higher Hydrogen bonds, and interaction energies than the Imidazopyridinyl benzamide inhibitor.

Characterization of infectious laryngotracheitis virus isolates from laying hens during 2019-2020 outbreaks in Tamil Nadu, India.

Infectious laryngotracheitis (ILT) is an acute respiratory disease in chickens that is a serious threat to poultry-producing countries worldwide. In the present study, we isolated and characterized infectious laryngotracheitis (ILTV) virus isolates by sequencing and restriction fragment length polymorphism analysis of PCR-amplified products (PCR-RFLP). A total of 26 ILTV outbreaks were investigated that occurred between 2019 and 2020 in flocks that had not been vaccinated against ILTV. ILTV was isolated by cultivating tracheal samples in embryonated chicken eggs, which showed multiple opaque pock lesions and thickening of the chorioallantoic membrane after 120 hours of infection. The ILTV isolates were identified and characterized by PCR and sequencing a portion of the ICP4 and TK genes. Phylogenetic analysis based on the ICP4 region showed that the sequences clustered with chicken-embryo-origin vaccine-like strains. Sequence analysis of the ICP4 region differentiated chicken-embryo-origin (CEO), tissue-culture-origin (TCO), and field ILTV strains, with significant differences in nucleotide and amino acid sequences. Furthermore, PCR-RFLP analysis of the TK gene showed that the patterns were identical to those obtained with low-virulence and vaccine strains. In conclusion, sequencing of a portion of the ICP4 region of ILTV allowed differentiation of ILTV field, CEO, and TCO vaccine strains. In this study, CEO-vaccine-like strains were found to be the cause of ILTV outbreaks between 2019 and 2020 in Tamil Nadu in southern India.

Safety and efficacy of irreversible electroporation treatment in hepatobiliary and pancreatic tumours: a single-centre experience.

AIM: To report initial experience with irreversible electroporation (IRE) in a single tertiary oncology centre and to describe its role in the management of liver and pancreatic tumours. MATERIALS AND METHODS: The present study was a retrospective review of the technical success rate, complications, and treatment efficacy of patients who had undergone IRE treatment for hepatobiliary and pancreatic tumours between February 2014 to January 2020. The patients were divided into two cohorts: first 30 patients (cohort A) and subsequent 70 patients (cohort B) after a change in protocol. RESULTS: One hundred IRE procedures (n=69 liver lesions; n=28 pancreatic lesions, n=3 nodal disease) were reviewed. The overall technical success rate was 99%. Early and immediate complications were 4% and 3%, respectively. In cohort A, the complete tumour ablation rate was 65% (13/20) for hepatic tumours, 20% (1/5) for locally advanced pancreatic adenocarcinoma, 50% (2/4) for pancreatic neuroendocrine tumours, and 0% (0/1) for nodal metastasis. For cohort B, the rate improved to 87.76% (43/49) for hepatic tumours, 28.57% (4/14) for locally advanced pancreatic adenocarcinoma, 80% (4/5) for pancreatic neuroendocrine, and 50% (1/2) for nodal metastasis. After the initial cohort A, cohort B showed a significant increase in the initial complete ablation rate in hepatic tumours (p=0.028). CONCLUSION: IRE is a complex technique with a steep learning curve. It is safe, effective, and is valuable in the treatment of liver tumours that are unsuitable or considered high risk for conventional thermal ablation. Its role in the management of pancreatic tumours is less clear and requires larger studies.

Influence of biochar and EDTA on enhanced phytoremediation of lead contaminated soil by Brassica juncea.

Phytoremediation technology is an eco-friendly technology for the treatment of the polluted environment. Conversely, the natural and synthetic amendments have been revealed to improve the heavy metal phytoextraction from polluted soils with hyperaccumulation and/or non-hyper accumulating plants. This study evaluated the synergistic effect of biochar (BC) and EDTA to enhance phytoextraction of heavy metal lead (Pb) from artificially polluted soil by Brassica juncea. The BC and EDTA amendment enhanced the growth and survival of B. juncea under Pb stress environment. BC and EDTA significantly increased the biomass of B. juncea and significantly increased the total chlorophyll content in the combined amendment of BC and EDTA (22.2 mg/g) compared to the individual amendment of BC (12.8 mg/g) and EDTA (12.2 mg/g) respectively. The combined use of EDTA and biochar showed enhanced Pb uptake (60.2 mg/g) compared to control (10.0 mg/g). The order of Pb uptake was found to be BC + EDTA (60.2 mg/g) ˃ EDTA (23.5 mg/g) ˃ BC (22. 0 mg/g) ˃ control (10.0 mg/g). The maximum activity of SOD (35.2 ± 1.2 U/mg), POD (47.0 ± 1.8 U/mg) and CAT (28.0 ± 1.0 U/mg) was obtained in the mixed application of EDTA and BC. The obtained results revealed that the combined use of BC and EDTA was the most advantageous option for the treatment of Pb contaminated soil as compared to individual amendments.

Chlorpyrifos degradation efficiency of Bacillus sp. laccase immobilized on iron magnetic nanoparticles.

The present study explored the immobilization of laccase onto iron magnetic nanoparticles (MNPs) to enhance its enzymatic properties and applications. The immobilization process was optimized using Box-Behnken design (BBD). BBD showed significance towards the quadratic model with experimental data. Maximum laccase activity recovery (99%) of the predicted model was observed at 0.75 mg/mL of laccase concentration, 200 mg/mL of MNPs, 0.3% cross linking with carbodiimide, and 3 h of cross-linking time. The magnetization activity of MNPs (8 emu/g) and the immobilized laccase with MNPs (4 emu/g) was analyzed using vibrating sample magnetometer (VSM). Maximum activity of immobilized laccase was observed at pH 7.0 and 55 °C. The immobilized laccase has greater stability (100 h) and significant chlorpyrifos (pesticide) degradation activity. High-performance liquid chromatography (HPLC) results confirmed the degraded metabolic products of chlorpyrifos. In all, the immobilized laccase was superior to free laccase, showing promising structural and application characteristics.

Significance of allochthonous brackish water Halomonas sp. on biodegradation of low and high molecular weight polycyclic aromatic hydrocarbons.

The present study is aimed to isolate and identify polycyclic aromatic hydrocarbons (PAHs) degrading bacteria from brackish water and to assess the biodegradation efficiency against low and high molecular weight PAHs. Among 15 isolates, the isolate designated as RM effectively degraded 100 mg/L of phenanthrene (Phe) (67.0%), pyrene (Pyr) (63.0%), naphthalene (NaP) (60.0%), and benzo [a]pyrene (BaP) (58.0%) after 7 days of incubation. Carbon sources, pH, and salinity of the culture medium were optimized to enhance the growth and PAHs biodegradation of the isolate RM. Sucrose was found to be an excellent carbon source to enhance PAHs biodegradation (Phe, 75.0; Pyr, 68.5; NaP, 62.5; and BaP, 59.5%). Furthermore, the isolate showed enhanced degradation at pH 7.0 and 4% salinity. The isolate RM was identified as Halomonas sp. based on partial 16S rDNA gene sequence analysis. The results indicated that the isolate RM (i.e., Halomonas sp.) has the potential to be used in remediation of oil spills in the marine ecosystem.

Effect of citric acid and vermi-wash on growth and metal accumulation of Sorghum bicolor cultivated in lead and nickel contaminated soil.

The aim of the present study is to assess the influence of vermi-wash (VW) and citric acid (CA) on Sorghum bicolor growth and phytoaccumulation of lead (Pb) and nickel (Ni) contaminated soil. The biomass of the S. bicolor has been enhanced by the addition of VW (24 and 26%) and CA (11 and 9%) in Pb and Ni contaminated soil, respectively. The VW treatment showed enhanced shoot and root lengths and chlorophyll concentrations compared to CA. The shoot anatomic structure showed an accumulation of Pb and Ni were positively impacted by the amendment of VW and CA. In addition, VW treatment showed enhanced antioxidant enzymes activity (140, 125 and 152 U/mg of CAT, SOD and POD). Further, the plants grown in Pb contaminated soil treated with VW showed enhanced Rubisco activity of 1.49 U/ml, whereas, CA treatment showed 1.23 U/ml of Rubisco. It has been observed that the VW showed as a potential chelator as well as plant beneficial formulation for the enhanced phyto-remediation of Pb and Ni.

Production and purification of laccase by Bacillus sp. using millet husks and its pesticide degradation application.

Lignocellulosic agricultural bi-products, pearl millet (PM) and finger millet (FM) husks, were used for the production of laccase using Bacillus sp. PS under solid-state fermentation (SSF). Abiotic variables such as substrate (PM, FM) concentration (1-5%), incubation time (24-96 h) and pH (5-10) were optimized using Response surface methodology (RSM) to maximize the laccase production. The predicted model showed maximum laccase activity of 402 U/mL appearing after 96 h of incubation with PM 2.0 g/L and FM 1.5 g/L at pH 7.0. Single protein band on sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) confirmed homogeneity of the laccase with a molecular weight of 63-75 kDa. The partially purified laccase effectively degraded the pesticides (Tricel, 71.8 ± 3.5 and Phoskill 77.3 ± 3.4%) within 5 days of incubation (40 °C) in pH 7.0. The pesticide degradation was further confirmed by high-performance liquid chromatography (HPLC) and the chromatograms showed the single dominant peaks at retention time 2.482 (tricel) and 2.608 (phoskill) min, respectively. Pesticide-degrading laccase was produced by Bacillus sp. PS under SSF reveals the utilization of low-cost bi-substrates for enhanced laccase production.

Phytosynthesis of silver nanoparticles using Mangifera indica flower extract as bioreductant and their broad-spectrum antibacterial activity.

The present study focused on the evaluation of antibacterial property of silver nanoparticles (AgNPs) synthesized using mango flower extract. The morphology of the synthesized AgNPs was observed under transmission electron microscopy and the particles have shown spherical shape in the range of 10-20 nm. X-ray powder diffraction analysis confirmed the crystalline nature of the AgNPs. The atomic percentage of the Ag element in the nanoparticles was about 7.58% which is greater than the other elements present in the sample. The AgNPs showed extensive lethal effect on both Gram-positive (Staphylococcus sp.) and Gram-negative (Klebsiella sp., Pantoea agglomerans, and Rahnella sp.) bacteria. The extensive lethal effect of AgNPs against clinically important pathogens demonstrated that the mango flower mediated AgNPs could be applied as potential antibacterial agent to control the bacterial population in the respective industries.