Coverage Area Decision Model by Using Unmanned Aerial Vehicles Base Stations for Ad Hoc Networks.

Unmanned Aerial Vehicle (UAV) deployment and placement are largely dependent upon the available energy, feasible scenario, and secure network. The feasible placement of UAV nodes to cover the cellular networks need optimal altitude. The under or over-estimation of nodes' air timing leads to of resource waste or inefficiency of the mission. Multiple factors influence the estimation of air timing, but the majority of the literature concentrates only on flying time. Some other factors also degrade network performance, such as unauthorized access to UAV nodes. In this paper, the UAV coverage issue is considered, and a Coverage Area Decision Model for UAV-BS is proposed. The proposed solution is designed for cellular network coverage by using UAV nodes that are controlled and managed for reallocation, which will be able to change position per requirements. The proposed solution is evaluated and tested in simulation in terms of its performance. The proposed solution achieved better results in terms of placement in the network. The simulation results indicated high performance in terms of high packet delivery, less delay, less overhead, and better malicious node detection.

Mapping the role of pH-adjusted potassium in diabetic ketoacidosis: Hypokalemia and the patient outcomes.

BACKGROUND: Incidence of hypokalemia during the management of diabetic ketoacidosis (DKA) is high despite detailed potassium replacement guidelines in its treatment. AIM: We aimed to find the role of pH-adjusted potassium (pHK ) in the development of hypokalemia, and their mutual impact on patient outcomes during DKA management. METHODOLOGY: Adult DKA patient's admission data of preceding 3 years (2015-2017) were retrospectively clerked. Outcomes of interest were time to develop hypokalemia and to terminate emergency department (ED) care (hours), severity of hypokalemia and hospitalisation length (days). Linear regression was used to determine significant associations/predictors. RESULTS: The study was concluded on 85 patients. Hypokalemia was observed in nearly 3/4th of all admissions and occurred by the time of ED care termination. Each 1 mmol/L increase in pHK significantly (a) reduced the degree of hypokalemia by 0.07 mmol/L, (b) delayed time to develop hypokalemia by 4.58 hours, (c) and reduced the ED care time by 1.28 hours. Arterial pH was the other factor significantly delaying time to develop hypokalemia (36.25 hours) and facilitating early discharge from ED (13.86 hours). Moreover, each 1 mmol/L reduction in the degree of hypokalemia increased hospitalisation length by 1.86 days. Though significant, acute kidney injury negligibly increased hospitalisation length by 0.01 days. CONCLUSION: pH-adjusted potassium shall be used as a marker for hypokalemia and to initiate potassium replacement instead of measured serum potassium in DKA. Utilising pHK will help to avoid hypokalemia, reduce its severity and shorten ED care which will subsequently reduce hospitalisation length. We expect pHK to improve pharmacoeconomics in the future.

Relationship of sociodemographic factors with serum levels of vitamin D in a healthy population of Pakistan.

High prevalence of vitamin D deficiency has been reported from Pakistan. Association of sociodemographic factors with vitamin D status has received little attention in this region. Therefore, we embarked on investigating the relationship of sociodemographic factors with vitamin D levels in a healthy Pakistani population. Venous blood from 226 healthy participants (age range 19-69 years) was collected and analyzed for serum concentrations of 25(OH) vitamin D [25(OH)D] and other related biomarkers. Demographic characteristics of the study participants were collected. Vitamin D deficiency (25(OH)D levels less than 20 ng/ml) was found to be 75% in this cohort. Gender, sunlight exposure and monthly household income emerged as predictors of hypovitaminosis D. Mean serum 25(OH)D levels in the groups with monthly household income less than Pakistani Rupees (PKR) 20,000, between PKR 20,000-50,000 and above PKR 50,000 were found to be 11.0±7.5, 13.9±9.6 and16.9±11.7 ng/ml, respectively. Using logistic regression the odds of having vitamin D deficiency was 3.22 (95% CI, 1.65-6.28) in the group with household income less than PKR 50,000 per month compared to the group with household income more than PKR 50,000 per month when the model was adjusted for gender and exposure to sunlight. There is an association between household income and hypovitaminosis D in a healthy Pakistani population.

Nature, scope and use of economic evaluation of healthcare programmes: with special reference to Pakistan.

Economic evaluation (EE)/cost effectiveness analysis(CEA) of healthcare programmes is an emerging area, yet the resource base to apprehend EE/CEA is very limited in Pakistan. This paper attempts to fill this gap by providing a basic text in the field of EE with special reference to Pakistan. We used four dimensional criteria (available, relevant, complete and accurate) for reviewing the EE contents in the locally available textbooks and reading material on public health. We find CEA as core competency and skill of medical doctors in undergraduate medical curricula yet we could not find EE contents in the recommended textbooks. We find that economic evaluation entails two rules: both cost and effectiveness should be included in the analysis, and there must be a comparison of at least two drugs or medical intervention. We describe EE/CEA in this article and recommend that EE content should be included in the medical and public health curriculum in Pakistan.

Toward Understanding Whether Interactive Surface Area Could Direct Ordered Macroscopic Supramolecular Self-Assembly.

The mismatching phenomena are ubiquitous in complex and advanced self-assembly, such as hierarchical assembly, macroscopic supramolecular assembly, and so on. Recently, for macroscopic supramolecular assembly, the strategy of maximizing the interactive surface area was used and supposed to handle this problem; however, now there is little understanding of whether interactive surface area is the dominant factor to guide the assembly patterns. Herein by taking millimeter cylinder building blocks with different diameter/height (d/h) ratios as model systems, we have investigated the interactive-surface-area-dependent assembling behaviors in macroscopic supramolecular assembly. The results showed that the increasing d/h ratio of cylinders contributed to selectivity of face-to-face assembled pattern over face-to-side or side-to-side geometries, thus having improved the ordering degree of the assembled structures; however, the mismatching phenomena could not be totally avoided due to high colliding chances in kinetics and the thermally favorable stability of these structures. We further confirmed the above hypothesis by in situ measurements of interactive forces of building blocks with different assembled patterns. This work of macroscopic supramolecular assembly provides an in situ visible platform, which is significant to clarify the influences of interactive surface area on the assembly behaviors.

Polymorphisms in MTHFR, MS and CBS genes and premature acute myocardial infarction in a Pakistani population.

High prevalence of premature coronary heart disease in Pakistanis compared to other populations points towards the genetic predisposition of this population to develop this disease. Since no investigations have been carried out in Pakistan to study the relationship of polymorphisms in genes involved in homocysteine cycle, the objective of the present study was to find out if there is any association of methylenetetrahydrofolate reductase (MTHFR) C677T, A1298C; methionine synthase (MS) A2756G; cystathionine-ß-synthase (CBS) 844ins68, G919A polymorphisms with premature acute myocardial infarction (AMI) in a population of Pakistani patients with this disease. In a cross-sectional study, DNA samples of 143 AMI patients (age <45 years) and 153 healthy controls were genotyped for the above mentioned polymorphisms using PCR-RFLP methods. Plasma/serum samples of both patients and healthy controls were screened for homocysteine, folate and vitamin B12. One way ANOVA and chi-squared test were used for analysis of data. Mean plasma homocysteine levels in premature AMI patients and healthy controls were found to be 23±17.2 and 23±13.4 µmol/l, respectively which are higher than the upper normal limit of this biomarker (15µmol/l). MTHFR 677 CT genotype in healthy controls and MTHFR 677 TT genotype in AMI patients were found to have significantly increased levels of plasma homocysteine (p value <0.05), while all other polymorphisms did not show any significant difference in mean levels of homocysteine between AMI patients and healthy controls. Moreover, no association was observed between MTHFR C677T, A1298C; MS A2756C; CBS844ins68 polymorphisms and premature AMI in this population. This indicates that common polymorphisms in MTHFR, MS and CBS genes have no role in premature AMI in Pakistani population.

High prevalence of vitamin D deficiency and insufficiency in a low income peri-urban community in Karachi.

OBJECTIVE: To determine the frequency of vitamin D deficiency and insufficiency in a low-income peri-urban population. METHODS: The cross-sectional study was conducted in a low-income, unplanned settlement in Karachi, and comprised apparently healthy adults who were recruited randomly with informed consent. Serum levels of 25-hydroxy vitamin D were measured using a kit obtained from Roche Diagnostics. One-way analysis of variance and logistic regression were used for statistical analysis. RESULTS: Of the 858 subjects, 507(59%) were females and 351(41%) males (age range: 18-60 years). Prevalence estimates of vitamin D deficiency (<20ng/ml) and insufficiency (20.0-29.9ng/ml) were found to be 501(58.4%) and 269(31.4%), respectively. Odds ratio of vitamin D deficiency was significantly higher in females compared to males after adjusting for education and smoking status (p=0.001). CONCLUSIONS: High prevalence of vitamin D deficiency among females in one of the peri-urban areas points towards a public health problem which requires attention of the medical community.

COST OF PRIMARY HEALTH CARE IN PAKISTAN.

BACKGROUND: Detailed cost analysis is an important tool for review of health policy and reforms. We provide an estimate of cost of service and its detailed breakup on out-door patient visits (OPV) to basic health units (BHU) in Pakistan. METHOD: Six BHUs were randomly selected from each of the five districts in Khyber Pukhtonkhawa (KPK) and two agencies in Federally Administered Tribal Areas (FATA) of Pakistan for this study. Actual expenditure data and utilization data in the year 2005-06 of 42 BHUs was collected from selected district health offices in KPK and FATA. Costs were estimated for outpatient visits to BHUs. Perspective on cost estimates was district-based health planning and management of BHUs. RESULTS: Average recurring cost was PKR.245 (USD 4.1) per OPV to BHU. Staff salaries constituted 90% of recurrent cost. On the average there were 16 OPV per day to the BHUs. CONCLUDION: Recurrent cost per OPV has doubled from the previous estimates of cost of OPV in Baluchistan. The estimated recurrent cost was six times higher than average consultation charges with the private general practitioner (GP) in the country (i.e., PKR 50/ GP consultation). Performance of majority of the BHUs was much lower than the performance target (50 patients per day) set in the sixth five-year plan of the government of Pakistan. The Government of Pakistan may use these analyses to revisit the performance target, staffinL and location of BHUs.

Major dietary patterns and risk of acute myocardial infarction in young, urban Pakistani population.

OBJECTIVE: To investigate the role of dietary intake in the development of premature acute myocardial infarction (AMI) in a hospital-based Pakistani population in Karachi. METHODS: In a case control study, 203 consecutive patients (146 males and 57 females) with their first AMI and age below 45 years were enrolled with informed consent. Similarly, 205 gender and age matched (within 3 years) healthy adults were also included as controls. Dietary intake of both cases and controls was assessed by using a simple 14-item food frequency questionnaire. Using factor analysis, 3 major dietary patterns- prudent dietary pattern, combination dietary pattern and western dietary pattern were identified. Fasting plasma/serum of both cases and controls were analyzed for homocysteine, folate, vitamin B12, blood Pb, ferritin, cholesterol, LDL-cholesterol, HDL-cholesterol and triglycerides. ANOVA and conditional logistic regression were used to predict the association of dietary patterns with AMI. RESULTS: Consumption of prudent diet, characterized by high consumption of legumes, vegetables, wheat, chicken and fruits, is protective against the risk of premature AMI. Moderate to high consumption of combination diet, characterized by high intake of eggs, fish, fruits, juices and coffee was associated with decreased risk of AMI. No association was observed between western diet, characterized by high intake of meat, fish and tea with milk and risk of AMI. CONCLUSIONS: Consumption of a prudent dietary pattern and a combination dietary pattern is protective against the risk of AMI in a Pakistani population.

Effect of provision of daily zinc and iron with several micronutrients on growth and morbidity among young children in Pakistan: a cluster-randomised trial.

BACKGROUND: Powders containing iron and other micronutrients are recommended as a strategy to prevent nutritional anaemia and other micronutrient deficiencies in children. We assessed the effects of provision of two micronutrient powder formulations, with or without zinc, to children in Pakistan. METHODS: We did a cluster randomised trial in urban and rural sites in Sindh, Pakistan. A baseline survey identified 256 clusters, which were randomly assigned (within urban and rural strata, by computer-generated random numbers) to one of three groups: non-supplemented control (group A), micronutrient powder without zinc (group B), or micronutrient powder with 10 mg zinc (group C). Children in the clusters aged 6 months were eligible for inclusion in the study. Powders were to be given daily between 6 and 18 months of age; follow-up was to age 2 years. Micronutrient powder sachets for groups B and C were identical except for colour; investigators and field and supervisory staff were masked to composition of the micronutrient powders until trial completion. Parents knew whether their child was receiving supplementation, but did not know whether the powder contained zinc. Primary outcomes were growth, episodes of diarrhoea, acute lower respiratory tract infection, fever, and incidence of admission to hospital. This trial is registered with ClinicalTrials.gov, number NCT00705445. RESULTS: The trial was done between Nov 1, 2008, and Dec 31, 2011. 947 children were enrolled in group A clusters, 910 in group B clusters, and 889 in group C clusters. Micronutrient powder administration was associated with lower risk of iron-deficiency anaemia at 18 months compared with the control group (odds ratio [OR] for micronutrient powder without zinc=0·20, 95% CI 0·11-0·36; OR for micronutrient powder with zinc=0·25, 95% CI 0·14-0·44). Compared with the control group, children in the group receiving micronutrient powder without zinc gained an extra 0·31 cm (95% CI 0·03-0·59) between 6 and 18 months of age and children receiving micronutrient powder with zinc an extra 0·56 cm (0·29-0·84). We recorded strong evidence of an increased proportion of days with diarrhoea (p=0·001) and increased incidence of bloody diarrhoea (p=0·003) between 6 and 18 months in the two micronutrient powder groups, and reported chest indrawing (p=0·03). Incidence of febrile episodes or admission to hospital for diarrhoea, respiratory problems, or febrile episodes did not differ between the three groups. INTERPRETATION: Use of micronutrient powders reduces iron-deficiency anaemia in young children. However, the excess burden of diarrhoea and respiratory morbidities associated with micronutrient powder use and the very small effect on growth recorded suggest that a careful assessment of risks and benefits must be done in populations with malnourished children and high diarrhoea burdens. FUNDING: Bill & Melinda Gates Foundation.

microRNA Isolation, Expression Profiling, and Target Identification for Neuroprotection in Alzheimer's Disease.

Millions of people throughout the world are affected by neurodegenerative disorders like Alzheimer's disease (AD), making them a major public health concern. To create successful medicines, early diagnosis and illness monitoring are required. Emerging as possible diagnostic and treatment tools for neurodegenerative illnesses are biomarkers such as microRNAs (miRNAs). In the realm of neuroscience, miRNAs have been discovered to function as essential regulators of gene expression, with roles spanning development, differentiation, and illness. Several neurodegenerative diseases, including AD, have been linked to miRNA dysregulation. As high-throughput methods have been developed for monitoring miRNA expression and identifying miRNA targets, miRNAs have become a prime candidate for use in diagnostics and therapy. The techniques for isolating miRNAs and the most up-to-date computational methods for finding miRNA target transcripts are both described in this chapter. This chapter will be a helpful reference for anyone investigating the role of miRNAs in AD and related neurodegenerative illnesses.

Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations.

SARS-CoV-2 exploits the homotrimer transmembrane Spike glycoproteins (S protein) during host cell invasion. The Omicron XBB subvariant, delta, and prototype SARS-CoV-2 receptor-binding domain show similar binding strength to hACE2 (human Angiotensin-Converting Enzyme 2). Here we utilized multiligand virtual screening to identify small molecule inhibitors for their efficacy against SARS-CoV-2 virus using QPLD, pseudovirus ACE2 Inhibition -Time Resolved Forster/Fluorescence energy transfer (TR-FRET) Assay Screening, and Molecular Dynamics simulations (MDS). Three hundred and fifty thousand compounds were screened against the macrodomain of the nonstructural protein 3 of SARS-CoV-2. Using TR-FRET Assay, we filtered out two of 10 compounds that had no reported activity in in vitro screen against Spike S1: ACE2 binding assay. The percentage inhibition at 30 µM was found to be 79% for "Compound F1877-0839" and 69% for "Compound F0470-0003". This first of its kind study identified "FILLY" pocket in macrodomains. Our 200 ns MDS revealed stable binding poses of both leads. They can be used for further development of preclinical candidates.

Strongly Coupled Plasmon Polaritons in Gold and Epsilon-Near-Zero Bifilms.

Epsilon-near-zero (ENZ) polaritons in a thin transparent conducting-oxide film exhibit a significant electric field enhancement and localization within the film at frequencies close to their plasma frequency, but do not propagate. Meanwhile, plasmon polariton modes in thin metallic films can propagate for several microns, but are more loosely confined in the metal. Here, we propose a strongly coupled bilayered structure of a thin gold film on a thin indium tin oxide (ITO) film that supports hybrid polariton modes. We experimentally characterize the dispersion of these modes and show that they have propagation lengths of 4-8 µm while retaining mode confinement greater than that of the polariton in gold films by nearly an order of magnitude. We study the tunability of this coupling strength by varying the thickness of the ITO film and show that ultrastrong coupling is possible at certain thicknesses. The unusual linear and nonlinear optical properties of ITO at ENZ frequencies make these bifilms useful for the active tuning of strong coupling, ultrafast switching, and enhanced nonlinear interactions at near-infrared frequencies.

Designing of phenothiazine-based hole-transport materials with excellent photovoltaic properties for high-efficiency perovskite solar cells (PSCs).

In this study, a series of highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs (AZO1-AZO5) exhibited superior planarity and greater attractive forces, making them ideal for accelerated hole mobility. They also showed deeper HOMO energy levels (-5.41 eV to -5.28 eV) and smaller energy band gaps (2.22 eV to 2.72 eV), which improved charge transport behavior, open-circuit current, fill factor, and power conversion efficiency of perovskite solar cells (PSCs). The dipole moments and solvation energies of the HTMs revealed their high solubility, making them suitable for the fabrication of multilayered films. The designed HTMs showed tremendous enhancements in power conversion efficiency (26.19 % to 28.76 %) and open-circuit voltage (1.43 V to 1.56 V), with higher absorption wavelength than the reference molecule (14.43 %). Overall, the Schiff base chemistry-driven design of thiophene-bridged end-capped acceptor HTMs is highly effective in enhancing the optical and electronic properties of perovskite solar cells.

Time trends and age-related etiologies of pediatric hydrocephalus: results of a groupwise analysis in a clinical cohort.

OBJECTIVE: The current study aimed at evaluating experience with pediatric hydrocephalus and reviewing time trends and age-related differences in etiology, management, and outcomes of pediatric hydrocephalus at a tertiary care center in a south Asian country. METHODS: We conducted a retrospective cohort study based on case note review of pediatric patients (age, 1 month to 15 years) with hydrocephalus managed at Aga Khan University Hospital Karachi, over an 18-year period (1988-2005). For analysis, the study period was divided into two epochs (period A, 1988-1996; period B, 1997-2005) and study population was divided into two age groups (0-12 months and 1-15 years). RESULTS: A total of 338 cases of pediatric hydrocephalus were identified. Most common etiology of pediatric hydrocephalus was meningitis (38.1%), followed by congenital hydrocephalus (20.4%) and brain tumors (8.3%). Shunt infection and blockage were seen in 38 (11.2%) and 54 (16.0%) children, respectively; 67 (19.8%) required shunt revision. Highest rates of shunt failure were seen in bacterial meningitis (35.3%) and aqueductal stenosis (29.2%). Neurological and/or cognitive deficits were observed more frequently in children under 1 year of age (P = 0.029). Duration of hospital stay in period A was significantly higher than in period B (P < 0.001). Mortality occurred in 38 (11.2%); it did not differ between two epochs and age groups (P = 0.059 and P = 0.865, respectively). Highest mortality was associated with intraventricular hemorrhage (23.1%) and brain tumors (21.4%). CONCLUSION: Despite recent advancements, hydrocephalus is still associated with high rate of shunt failure and mortality. Factors associated with poor outcome include younger age group and etiology of hydrocephalus.

Insights in the structural understanding of amyloidogenicity and mutation-led conformational dynamics of amyloid beta (Aß) through molecular dynamics simulations and principal component analysis.

Abnormal protein aggregation in the nervous tissue leads to several neurodegenerative disorders like Alzheimer's disease (AD). In AD, accumulation of the amyloid beta (Aß) peptide is proposed to be an early important event in pathogenesis. Significant research efforts are devoted so as to understand the Aß misfolding and aggregation. Molecular dynamics (MD) simulations complement experiments and provide structural information at the atomic level with dynamics without facing the same experimental limitations. Artificial missense mutations are employed experimentally and computationally for providing insights into the structure-function relationships of amyloid-ß in relation to the pathologies of AD. Present work describes the MD simulations for 100 ns so as to probe the structural and conformational dynamics of Aß1-42 assemblies and its mutants. Essential dynamics analysis with respect to conformational deviation of Cα was evaluated to identify the largest residual fluctuation of Cα. Conformational stability of all Aß mutants was analyzed by computing RMSD, deciphering the convergence is reached in the last 20 ns in all replicas. To highlight the low frequency mode of motion corresponding to the highest amplitude, atomic displacements seen in trajectory, distance pair principal component analysis (dpPCA) was performed, which adumbrated mutations strongly affect the conformational dynamics of investigated model when compared with wild type. Dynamic cross correlation matrix (DCCM) also suggests the conserved interactions of wild Aß and imply mutations in ß3-ß4 loop region induce deformity and residual fluctuations as observed from simulation. Present study indicate the mutational energy landscape which induces deformation leading to fibrillation.Communicated by Ramaswamy H. Sarma.

Relationship Between Physical Inactivity and Obesity in the Urban Slums of Lahore.

Introduction There are several factors such as physical inactivity, sedentary lifestyle, and diet that can be responsible for weight gain or obesity. Regular physical activity is important for better physical and emotional well-being. The objective of the study is to observe the prevalence of obesity or over-weight and how lack of physical activity contributes to weight gain and other health issues. Methods This cross-sectional study was conducted in Shalamar Town, Lahore on 646 participants. Data was collected using the WHO STEPS instrument. The inclusion criteria were a minimum age of 30 years and residents of Shalimar Town, Lahore for more than five years. The exclusion criteria were participants with comorbid conditions like HIV, TB, and terminal stage of cancer. Test of association and binary logistic regression analysis was performed to observe a significant association between demographic variables and non-communicable diseases among the participants involved in performing physical exercise. Results About 22.1% of the participants had normal BMI, 5.3% were underweight whereas 34.2% of the participants were overweight and 32.4% obese. Male participants were found to be more physically active compared to females. Hypertension and diabetes were statistically significantly associated with physical activity. BMI and waist-hip ratio were found to be associated with moderate physical exercise. Conclusion Most of the participants were not involved in moderate physical activity. Overall, an alarming 66.6% of the participants were either overweight or obese. In general, males were found to participate more in intense physical activity.

Design, crystal structure determination, molecular dynamic simulation and MMGBSA calculations of novel p38-alpha MAPK inhibitors for combating Alzheimer's disease.

The hallmark of the Alzheimer's disease (AD) is the accumulation of aggregated, misfolded proteins. The cause for this accumulation is increased production of misfolded proteins and impaired clearance of them. Amyloid aggregation and tau hyperphosphorylation are the two proteinopathies which accomplish deprivation of cell and tissue hemostasis during neuropathological process of the AD, as a result of which progressive neuronal degeneration and the loss of cognitive functions. p38 mitogen-activated protein kinase (p38 MAPK) has been implicated in both the events associated with AD: tau protein phosphorylation and inflammation. p38α MAPK pathway is activated by a dual phosphorylation at Thr180 and Tyr182 residues. Clinical and preclinical evidence implicates the stress related kinase p38α MAPK as a potential neurotherapeutic target. Drug design of p38α MAPK inhibitors is mainly focused on small molecules that compete for Adenosine triphosphate in the catalytic site. Here we have carried out the synthesis of phenyl sulfonamide derivatives Sulfo (I) and Sulfo (II). Crystal structures of Sulfo (I) and Sulfo (II) were solved by direct methods using SHELXS-97. Sulfo (I) and Sulfo (II) have Rint values of 0.0283 and 0.0660, respectively, indicating good quality of crystals and investigated their ability against p38α MAPK. Docking studies revealed that the Sulfo (I) had better binding affinity (-62.24 kcal/mol) as compared to Sulfo (II) and cocrystal having binding affinity of -54.61 kcal/mol and -59.84 kcal/mol, respectively. Molecular dynamics simulation studies of Sulfo (I) and cocrystal of p38α MAPK suggest that during the course of 30 ns simulation run, compound Sulfo (I) attained stability, substantiating the consistency of its binding to p38α MAPK compared to cocrystal. Binding free energy analysis suggests that the compound Sulfo (I) is better than the cocrystal. Thus, this study corroborates the therapeutic potential of synthesized Sulfo (I) in combatting AD.Communicated by Ramaswamy H. Sarma.

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A-π-D-π-A type IECIO-4F molecule: a comparative analysis.

To investigate the consequence of different substitution positions of various π-linkers on the photovoltaic properties of an organic solar cell molecule, we have introduced two series of six three-donor molecules, by the substitution of some effective π-linkers on the A-π-D-π-A type reference molecule IECIO-4F (taken as IOR). In series "a" the thienyl or furyl bridge is directly linked between the donor and acceptor moieties, while in series "b" the phenyl ring of the same bridge is working as the direct point of attachment. The frontier molecular orbitals, density of states, transition density matrix, molecular electrostatic potential surfaces, exciton binding energy, excitation energy, wavelength of maximum absorption, open-circuit voltage, fill factor, and some other photovoltaic attributes of the proposed molecules were analyzed through density functional theory (DFT) and its time-dependent (TD) approach; the TD-DFT method. Though both series of newly derived molecules were a step up from the reference molecule in almost all of the studied characteristics, the "a" series (IO1a to IO3a) seemed to be better due to their desirable properties such as the highest maximum absorption wavelength (λ max), open-circuit voltage, and fill factor, along with the lowest excitation and exciton dissociation energy, etc. of its molecules. Also, the studied morphology, optical characteristics, and electronic attributes of this series of proposed molecules signified the fact that the molecules with thienyl or furyl ring working as the direct link between the acceptor and donor molecules showed enhanced charge transfer abilities, and could provide a maximum quantum yield of the solar energy supplied.

Burnout in health care workers during the fourth wave of COVID-19: A cross sectional study from Pakistan.

Objective: To assess the burnout among the healthcare workers during the fourth wave of COVID-19. Methods: In this cross-sectional study, burn out was measured in health care professionals using the MBI scale inventory during the fourth wave of COVID-19. Age, gender, marital status, having children, hospital, job type, experience, and workload, as well as the severity of burnout in each subscale, were all measured. We used the chi-square test to detect the difference between the level of burnout and other demographic variables, and a multiple logistic regression test was used to define the predicted correlation between the high level of burnout and the risk factors. Odds ratios and corresponding 95% confidence intervals (CI) were reported. A p-value of less than 0.05 indicated a statistically significant outcome. Results: Out of 776 healthcare workers who participated in our study, 468 (63.2%), 161 (21.7%) and 112 (15.1%) participants experienced low, moderate and high levels of emotional exhaustion, respectively. For the depersonalization subscale, 358 (48.3%), 188 (25.4%) and 195 (26.3%) people suffered from low, moderate, and high levels of depersonalization, respectively while 649 (87.6%), 40 (5.4%) and 52 (7.0%) respondents had low, moderate and high levels in the personal accomplishment subscale, respectively. Conclusion: During the fourth wave of COVID-19, the healthcare workers reported increased level of burnout overall possibly due to the long term physical and mental impacts that the pandemic has had over the time. Moreover, healthcare workers in Pakistan were more prone to burnout as compared to other countries.