Life cycle GHG emissions assessment of vanadium recovery from bitumen-derived petcoke fly ash.

Petcoke generated during bitumen upgrading is a potential source of vanadium for the global market. Recovering vanadium from the fly ash originating from the combustion of petcoke appears to be a suitable route for commercial implementation, given its high extraction rate. Although the technical feasibility of the recovery process has been proven, the environmental impact should be addressed. Information on the greenhouse (GHG) emissions from the process is scarce in the public domain. Therefore, a framework was developed for assessment of life cycle GHG emissions for extraction of vanadium from petcoke-based fly ash. This framework was used to perform a life cycle GHG emissions assessment of a water leaching and salt roasting process to extract vanadium from fly ash. For the upstream GHG emissions, we collected direct emissions data and energy consumption from the literature, and, for the process emissions, we developed a model to estimate energy and material balances based on process conditions. The emission factors for electricity production, fuel combustion, production of consumables, and gas treatment were used to obtain the life cycle GHG emissions. The results show that the life cycle GHG emission of vanadium recovery are 26.6-3.9+0.9 kg CO2eq/kg V2O5; 66% of these are direct GHG emissions. The process GHG emissions from fly ash decarbonization contribute the most to the life cycle GHG emissions. The air-to-fuel ratio for roasting and the GHG emission factors for petcoke combustion and the gas treatment operation are the inputs that most effect the model output. Compared with the production of V2O5 from vanadium titano-magnetite ore and bitumen upgrading spent catalyst, the petcoke fly ash pathway generates about twice the life cycle GHG emissions. This study's results can help determine areas of improvement in the upstream operations and the recovery process to reduce the life cycle GHG emissions to levels that can compete with primary and alternative routes to produce vanadium pentoxide. The results of this study can help in decision-making associated with vanadium extract from fly ash produced from combustion of petcoke.

Abdominal wall reconstruction (AWR) for post-trauma laparotomy ventral hernia and follow-up assessment of functional quality of life (QOL): experience of a level-1 trauma centre in India.

PURPOSE: The aim of this study was to examine the postoperative outcomes and follow-up QOL of patients after AWR at a level-1 trauma centre in India. METHODS: The study cohort included AWR patients treated between January 2011 and July 2022. The Activities Assessment Scale (AAS) was used to measure QOL, and the Ventral Hernia Recurrence Inventory (VHRI) was used to determine the occurrence of recurrence. In patients suspected of having recurrence, thorough clinical examination and relevant imaging were performed to confirm or rule out recurrence. RESULTS: Out of 89 patients, 35 patients whose complete perioperative and follow-up data were available were enrolled. The mean age of the patients was 28 (SD, 9) years. The mean defect size was 14. 9 (SD, 7) cm. The mean time from laparotomy to AWR surgery was 21 months. During the postoperative course, 37% of patients developed complications, such as SSI and seroma. The mean follow-up time was 53 (SD, 43) months. Upon comparing procedures involving the mesh placed in the sublay position with procedures involving the mesh placed in other positions, no statistically significant difference in the recurrence rate (one in each group, p = 0.99), surgical complication rate (33% v/s 66%, p = 0.6), or mean AAS QOL score (94.7 v/s 98, p = 0.4) was observed. The specificity of the VHRI for diagnosing recurrence was 79%. CONCLUSION: Overall, the recurrence rate was low in these patients despite the presence of large hernia defects. Long-term QOL was not affected by the specific procedure used. Timely planning and execution are more important than the specific repair approach for post-trauma laparotomy ventral hernia.

Correlation of the Geriatric Assessment with Overall Survival in Older Patients with Cancer.

AIMS: Global guidelines recommend that all older patients with cancer receiving chemotherapy should undergo a geriatric assessment. However, utilisation of the geriatric assessment is often constrained by its time-intensive nature, which limits its adoption in settings with limited resources and high demand. There is a lack of evidence correlating the results of the geriatric assessment with survival from the Indian subcontinent. Therefore, the aims of the present study were to assess the impact of the geriatric assessment on survival in older Indian patients with cancer and to identify the factors associated with survival in these older patients. MATERIALS AND METHODS: This was an observational study, conducted in the geriatric oncology clinic of the Tata Memorial Hospital (Mumbai, India). Patients aged 60 years and older with cancer who underwent a geriatric assessment were enrolled. We assessed the non-oncological geriatric domains of function and falls, nutrition, comorbidities, cognition, psychology, social support and medications. Patients exhibiting impairment in two or more domains were classified as frail. RESULTS: Between June 2018 and January 2022, we enrolled 897 patients. The median age was 69 (interquartile range 65-73) years. The common malignancies were lung (40.5%), oesophagus (31.9%) and genitourinary (12.1%); 54.6% had metastatic disease. Based on the results of the geriatric assessment, 767 (85.4%) patients were frail. The estimated median overall survival in fit patients was 24.3 (95% confidence interval 18.2-not reached) months, compared with 11.2 (10.1-12.8) months in frail patients (hazard ratio 0.54; 95% confidence interval 0.41-0.72, P < 0.001). This difference in overall survival remained significant after adjusting for age, sex, primary tumour and metastatic status (hazard ratio 0.56; 95% confidence interval 0.41-0.74, P < 0.001). In the patients with a performance status of 0 or 1 (n = 454), 365 (80.4%) were frail; the median overall survival in the performance status 0-1 group was 33.0 months (95% confidence interval 24.31-not reached) in the fit group versus 14.4 months (95% confidence interval 12.25-18.73) in the frail patients (hazard ratio 0.50; 95% confidence interval 0.34-0.74, P = 0.001). In the multivariate analysis, the geriatric assessment domains that were predictive of survival were function (hazard ratio 0.68; 95% confidence interval 0.52-0.88; P = 0.003), nutrition (hazard ratio 0.64; 95% confidence interval 0.48-0.85, P = 0.002) and cognition (hazard ratio 0.67; 95% confidence interval 0.49-0.91, P = 0.011). DISCUSSION: The geriatric assessment is a powerful prognostic tool for survival among older Indian patients with cancer. The geriatric assessment is prognostic even in the cohort of patients thought to be the fittest, i.e. performance status 0 and 1. Our study re-emphasises the critical importance of the geriatric assessment in all older patients planned for cancer-directed therapy.

Population Aging in India: A Micro-Level Estimate Using Gridded Population Data.

As population aging continues to become a major demographic trend globally, it is essential to examine the demographic shifts at the micro-level to understand the changing scenario of older populations. A lack of adequate data in India on older populations is a hindrance to the government's efforts to provide social security for them. This study uses gridded population data to analyze the spatial patterns, micro-level trends, and the share of older populations in India for 2030 and 2040. The study's findings demonstrate that India has seen a dramatic shift in population aging trends, with large intra-state variability. The micro-level analysis shows that certain districts have a higher percentage of older people. Further, the share of older populations is predicted to rise considerably over the next two decades. The results highlight the need to shift from national and state-level policies to a more localized approach. The findings provide a comprehensive analysis of population aging at the micro-level in India and highlight the need for targeted policies and programs to ensure the well-being of older populations. The results of this study can inform policymakers in their efforts to provide social security for older people and improve their quality of life.

Development of a Choice-framework for Covid vaccines in India using a multi-criteria decision analysis approach.

BACKGROUND: Vaccines were crucial in controlling the Covid-19 pandemic. As more vaccines receive regulatory approval, stakeholders will be faced with several options and must make an appropriate choice for themselves. We proposed a multi-criteria decision analysis (MCDA) framework to guide decision-makers in comparing vaccines for the Indian context. METHODS: We adhered to the ISPOR guidance for the MCDA process. Seven vaccine options were compared under ten criteria. Through three virtual workshops, we obtained opinions and weights from citizens, private-sector hospitals, and public health organisations. Available evidence was rescaled and incorporated into the performance matrix. The final score for each vaccine was calculated for the different groups. We performed different sensitivity analyses to assess the consistency of the rank list. RESULTS: The cost, efficacy and operational score of the vaccines had the highest weights among the stakeholders. From the six scenario groups, Janssen had the highest score in four. This was driven by the advantage of having a single dose of vaccination. In the probabilistic sensitivity analysis for the overall group, Covaxin, Janssen, and Sputnik were the first three options. The participants expressed that availability, WHO approvals and safety, among others, would be crucial when considering vaccines. CONCLUSIONS: The MCDA process has not been capitalised on in healthcare decision-making in India and LMICs. Considering the available data and stakeholder preference at the time of the study, Covaxin, Janssen, and Sputnik were preferred options. The choice framework with the dynamic performance matrix is a valuable tool that could be adapted to different population groups and extended based on increasing vaccine options and emerging evidence. *ISPOR - The Professional Society for Health Economics and Outcomes Research.

Elucidation of granulation mechanisms along the length of the barrel in continuous twin-screw melt granulation.

In the pharmaceutical industry, innovative continuous manufacturing technologies such as twin-screw melt granulation (TSMG) are gaining more and more interest to process challenging formulations. To enable the implementation of TSMG, more elucidation of the process is required and this study provides a better understanding of the granule formation along the length of the barrel. By sampling at four different zones, the influence of screw configuration, process parameters and formulation is investigated for the granule properties next to the residence time distribution. It showed that conveying elements initiate the granulation by providing a limited heat transfer into the powder bed. In the kneading zones, the consolidation stage takes place, shear elongation combined with breakage and layering is occurring for the reversed configurations and densification with breakage and layering for the forward and neutral configurations. Due to the material build-up in the reversed configurations, these granules are larger, stronger, more elongated and less porous due to the higher degree of shear and densification. This configuration also shows a significantly longer residence time compared to the forward configuration. Hence, the higher level of shear and the longer period of time enables more melting of the binder resulting in successful granulation.

The Impact of Preventive Dental Services on Subsequent Dental Treatment for Children in Medicaid.

OBJECTIVE: The goal of this study was to use claims data linked with community-level measures to evaluate the impact of preventive services on the time to subsequent restorative, advanced restorative, and complex dental treatment among children enrolled in the Virginia Medicaid program. METHODS: Four data sources were used (dental claims, eligibility files, American Community Survey, and Area Health Resource Files) for fiscal years 2011 to 2018. The outcomes of interest were time to first treatment services from birth. The treatment outcomes were basic restorative treatment, advanced restorative treatment, or complex treatment. The independent variable was a preventive service prior to a treatment service. Time-to-event curves were estimated and compared using a log-rank test. Propensity score-matched univariate and multivariate Cox proportional hazards frailty models with an inverse probability censoring weighting correction estimated hazard ratios (HRs) for treatment outcomes comparing use of preventive services while controlling for patient demographic, geospatial, and county-level socioeconomic status measures. RESULTS: The analysis included 430,594 children (10,204,182 claims). A log-rank test showed significant differences (P < 0.001) between the times to treatment of those who had a preventive service and those who did not have a preventive service prior to a treatment service. Both Kaplan-Meier curves and the adjusted HR (1.88; 95% confidence interval [CI], 1.46-2.15) indicated that children without preventive services were more likely to have basic restorative treatment at an earlier age along with advanced restorative treatment (HR, 1.52; 95% CI, 1.28-1.80) and complex treatment (HR, 2.13; 95% CI, 1.68-2.61). CONCLUSIONS: In a population of Medicaid-enrolled children, children who did not receive preventive services were significantly more likely to have treatment at an earlier age than those who did receive preventive services. KNOWLEDGE TRANSFER STATEMENT: This study examines the impact of the utilization of preventive dental services since birth and the subsequent dental treatment for children enrolled in a dental Medicaid program. This study also examines the influence of preventive care on dental complexity of treatment for these children. Findings can inform federal and state policy planning of dental Medicaid programs as well as interventions to improve referral systems for the early use of preventive dental services and the establishment of a dental home.

Application of compressive sensing in SFAI measurement for faster sound speed assessment.

Quick quality assessment of fluid (liquid and gas) is a key requirement for many industries. Acoustic parameters like sound speed in fluid or sound attenuation in fluid can serve as a crucial marker for assessing fluid quality as any deviation of those parameters points to adulteration or degradation of the fluid. Swept Frequency Acoustic Interferometry (SFAI) is a well-known noninvasive technique for taking measurements of fluid's acoustic parameters (e.g. sound speed in fluid, sound attenuation in fluid, etc.) from outside the container walls. In this work, we focused on assessing sound speed in liquid through SFAI while applying compressive sensing technique to make very fast scans which are otherwise not possible through standard SFAI measurements. We report the possibility of 25 times faster scanning speed to measure sound speed in fluid when compared to standard SFAI based frequency scans. In addition, the proposed technique significantly reduces the volume of data that needs to be processed twenty-four hours a day basis.

A commentary on key methodological developments related to nutritional life cycle assessment (nLCA) generated throughout a 6-year strategic scientific programme.

Rothamsted Research (RRes) is the world's oldest agricultural research centre, notable for the development of the first synthetic fertilizer (superphosphate) and long-term farming experiments (LTEs) spanning over 170 years. In 2015, RRes recruited several life cycle assessment (LCA) experts and began adopting the method to utilize high resolution agronomical data covering livestock (primarily ruminants), grassland/forage productivity and quality, and arable systems established on its North Wyke Farm Platform (NWFP) and the LTEs. The NWFP is a UK 'National Bioscience Research Infrastructure' (NBRI) developed for informing and testing systems science utilising high-resolution data to determine whether it is possible to produce nutritious food sustainably. Thanks largely to the multidisciplinary knowledge at RRes, and its collaborators, its LCA Team has been at the forefront of methodological advances during a 6-year Institute Strategic Programme (ISP) 'Soil-to-Nutrition' (S2N). While S2N investigated the co-benefits and trade-offs of new mechanistic understanding of efficient nutrient use across scales from pot to landscape, this commentary specifically synthesizes progress in incorporating human nutrition in the context of environmental footprinting, known as 'nutritional LCA' (nLCA). We conclude our commentary with a brief discussion on future pathways of exploration and methodological developments covering various activities along entire agri-food supply-chains.

Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis.

The application of QSAR along with other in silico tools like molecular docking, and molecular dynamics provide a lot of promise for finding new treatments for life-threatening diseases like Type 2 diabetes mellitus (T2DM). The present study is an attempt to develop Monte Carlo algorithm-based QSAR models using freely available CORAL software. The experimental data on the α-amylase inhibition by a series of benzothiazole-linked hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids were selected as endpoint for the model generation. Initially, a total of eight QSAR models were built using correlation intensity index (CII) as a criterion of predictive potential. The model developed from split 6 using CII was the most reliable because of the highest numerical value of the determination coefficient of the validation set (r2VAL = 0.8739). The important structural fragments responsible for altering the endpoint were also extracted from the best-built model. With the goal of improved prediction quality and lower prediction errors, the validated models were used to build consensus models. Molecular docking was used to know the binding mode and pose of the selected derivatives. Further, to get insight into their metabolism by living beings, ADME studies were investigated using internet freeware, SwissADME.

Assessment and Evaluation of Soft Tissue Measurements between Various Mandibular Divergences in the South Indian Population: A Cephalometric Study.

Aim: The aim of this study is to evaluate the association between the mandibular divergent patterns and soft tissue chin (STC) thickness measured at different chin levels in nongrowing patients. Methodology: Pretreatment lateral cephalograms of 400 adult patients were segregated into four groups based on mandibular divergence pattern defined by the mandibular plane to cranial base angle (average 32° ± 5°), Group I with low angle (below 27°), Group II with medium low angle (28°-32°), Group III with medium high angle (33°-36°), and Group IV with high angle (above 37°). STC thickness was measured between Pog-Pog' (pogonion), Gn-Gn' (gnathion), and Me-Me' (menton), thickness and height of the upper and lower lips were also measured. Statistical analysis was done using one-way analysis of variance followed by post hoc Tukey analysis. Results: A significant difference in the STC thickness at Pog, Gn, and Me was observed among all four groups with hyperdivergent patterns, showing decreased STC thickness than the hypodivergent mandibular pattern. Thickness of the upper and lower lips was greater in hypodivergent mandible, whereas height of the lips was greater in hyperdivergent mandible.

Rapid economical acetic acid Papanicolaou staining procedure versus conventional staining procedure in normal oral mucosa.

Background: Papanicolaou (Pap) staining technique is a conventional technique used in cytology but it is time consuming. Aim: The aim of the study was to determine the efficacy of Rapid Economical Acetic acid Papanicolaou stain (REAP) over conventional staining technique in studying normal oral mucosa. Materials and Methods: Eighty patients were selected and were grouped based on their habits. Two smears were obtained from each patient and were subjected to both the staining techniques. A total of 160 slides were studied for features such as cellular outline, nuclear outline, nuclear details, cellular differentiation, micronuclei and cellular transparency. Results: The conventional staining procedure showed 79 cases of optimal cellular staining, 78 cases of optimal nuclear staining, 35 cases of optimal nuclear details, 57 cases of optimal differentiation and 27 cases of optimal transparency and 33 cases of optimal micronuclei. REAP staining showed 75 cases of optimal cellular staining, 64 cases of optimal nuclear staining, 20 cases of optimal nuclear details, 36 cases of optimal differentiation and 28 cases of optimal transparency and 25 cases of optimal micronuclei. Conclusion: REAP staining effectively reduces the time and the cost factor, but the cytological details are well observed under conventional staining technique in normal patients.

Current status and barriers in pulmonary hypertension care delivery in India: A qualitative analysis.

Although pulmonary hypertension (PH) is widely prevalent in India, care delivery for this condition has unique challenges in a lower middle-income country (LMIC). To describe care delivery for patients with PH and associated barriers in India. We interviewed physicians across eight healthcare systems in India about PH clinical care using semi-structured enquiries to understand care delivery and associated challenges in their specific practice as well as the associated health system. Qualitative analysis was performed using content analysis methodology. Physicians reported that common causes for PH in their practice were rheumatic mitral valve disease, coronary artery disease, and congenital heart disease (CHD). No center had a dedicated PH program. Only one center had a specific protocol for PH management. Diagnostic evaluations were limited, and right heart catheterizations were recommended for patients with CHD. Pulmonary vasodilator therapy was used for severe symptoms or markers of severe disease. Agents used to treat PH were widely variable across physicians and prostacyclins are unavailable in India. Barriers included limited training in PH for physicians, lack of consensus guidelines for PH specific to LMIC, and lack of financial incentives for health care systems to organize dedicated PH programs. Other barriers included poor patient health literacy and socioeconomic barriers that limit ability to test and treat PH. PH care delivery in India is variable with widely differing clinical practices. Dedicated training in PH management and establishing guidelines specific to LMIC like India can form the first step forward.

Assessment of Regional Diagnostic Reference Levels in Dental Radiography in Tamil Nadu.

Aim: The aim of this article is to assess Tamil Nadu adult diagnostic reference levels (DRLs) by collecting radiation dose data from the four different dental modalities. Materials and Methods: The study was carried out using routine adult exposure settings in 131 intraoral, 75 panoramic, 35 cephalometric, and 10 dental cone beam computed tomography (CBCT) X-ray devices. DRLs were assessed for intraoral and extraoral (panoramic, cephalometric, and CBCT) examinations in terms of incident air kerma (Ka, i) and kerma area product (PKA), respectively. Air kerma measurements, for all dental units, were made using calibrated RTI black Piranha 557 dosimeter (RTI Electronics AB, Sweden). The dosimeter was kept at the exit cone of the X-ray tube and on the detector side of the X-ray unit for intraoral and extraoral air kerma measurements, respectively. The obtained air kerma in extraoral modalities is multiplied with the beam area to evaluate PKA. Results: The third quartile values calculated from the median for adult intraoral (mandibular molar), panoramic, cephalometric, and CBCT were 1.5 mGy, 116 mGycm2, 40 mGycm2, and 532 mGycm2, respectively. The proposed DRL in the present study was comparable to those reported in Germany, Greece, the UK, Japan, and Korea. Conclusion: This study revealed the need for dose management and radiation dose optimization, in various dental facilities in the state. It was also found that dental facilities employed with the digital type of detector are not always related to lower exposure.

Role of Lipid Indices in the Assessment of Microvascular Risk in Type 2 Diabetic Retinopathy Patients.

INTRODUCTION: Diabetic retinopathy (DR) remains the leading cause of blindness and visual impairment in diabetic patients worldwide. Lipid indices (LI) such as atherogenic coefficient (AC), atherogenic index of plasma (AIP), non-high-density lipoprotein cholesterol (non-HDL-C), and Castelli risk index (CRI) I and II may be associated with bio-physiological changes of DR even when traditional lipids are within normal limit. Hence, the present study was undertaken to evaluate the LI and examine the LI predictive role in assessing the microvascular risk in diabetes patients with and without retinopathy. METHODOLOGY: This case-control study was conducted for six months at a tertiary care hospital and included 90 subjects divided into three groups. Group I had 30 age and sex-matched healthy controls; group II and group III had 30 type 2 diabetes mellitus (T2DM) cases without DR and with DR, respectively. Plasma glucose and lipid profiles including apolipoprotein A-I (Apo A-I) and apolipoprotein B (Apo B) were measured in all subjects. LI such as AIP, AC, CRI-I, CRI-II, and non-HDL-C were calculated from the lipid profile values. ANOVA test was used to compare the means of three groups. RESULTS: The mean age of the study participants was 51.44 ± 11.72, 53.95 ± 12.43, and 57.16 ± 7.96 years for groups I, II, and III, respectively. Triacylglycerol (TG) showed positive correlation with all LI, AIP (r = 0.768, p < 0.00001), AC (r = 0.363, p = 0.048), non-HDL-C (r = 0.372, p = 0.042), and CRI-I (r = 0.363, p = 0.048), except for CRI-II in group III. Low-density lipoprotein cholesterol (LDL-C) showed a statistically significant positive correlation with non-HDL-C and CRI-II in diabetic subjects with and without retinopathy. CONCLUSION: The study showed that LI were raised in diabetic patients with or without DR, suggesting the significant role of LI in assessing microvascular risk in T2DM, particularly when the lipid profile values seem to be normal or not disturbed markedly.

Prediction of power conversion efficiency of phenothiazine-based dye-sensitized solar cells using Monte Carlo method with index of ideality of correlation.

Simplified molecular-input line-entry system (SMILES) notation and inbuilt Monte Carlo algorithm of CORAL software were employed to construct generative and prediction QSPR models for the analysis of the power conversion efficiency (PCE) of 215 phenothiazine derivatives. The dataset was divided into four splits and each split was further divided into four sets. A hybrid descriptor, a combination of SMILES and hydrogen suppressed graph (HSG), was employed to build reliable and robust QSPR models. The role of the index of ideality of correlation (IIC) was also studied in depth. We performed a comparative study to predict PCE using two target functions (TF1 without IIC and TF2 with IIC). Eight QSPR models were developed and the models developed with TF2 was shown robust and reliable. The QSPR model generated from split 4 was considered a leading model. The different statistical benchmarks were computed for the lead model and these were rtraining set2=0.7784; rinvisible training set2=0.7955; rcalibration set2=0.7738; rvalidation set2=0.7506; Qtraining set2=0.7691; Qinvisible training set2=0.7850; Qcalibration set2=0.7501;  Qvalidation set2=0.7085; IICtraining set = 0.8590; IICinvisible training set = 0.8297; IICcalibration set = 0.8796; IICvalidation set = 0.8293, etc. The promoters of increase and decrease of endpoint PCE were also extracted.

Water quality assessment of the Ganges River during COVID-19 lockdown.

Ganges River water quality was assessed to record the changes due to the nation-wide pandemic lockdown. Satellite-based (Sentinel-2) water quality analysis before and during lockdown was performed for seven selected locations spread across the entire stretch of the Ganges (Rishikesh-Dimond Harbour). Results revealed that due to the lockdown, the water quality of the Ganges improved with reference to specific water quality parameters, but the improvements were region specific. Along the entire stretch of Ganges, only the Haridwar site showed improvement to an extent of being potable as per the threshold set by the Central Pollution Control Board, New Delhi, India. A 55% decline in turbidity at that site during the lockdown was attributed to the abrupt halt in pilgrimage activities. Absorption by chromophoric dissolved organic matter which is an indicator of organic pollution declined all along the Ganges stretch with a maximum decline at the downstream location of Diamond Harbour. Restricted discharge of industrial effluent, urban pollution, sewage from hotels, lodges, and spiritual dwellings along the Ganges are some of the reasons behind such declines. No significant change in the geographic trend of chlorophyll-a was observed. The findings of this study highlight the importance of regular monitoring of the changes in the Ganges water quality using Sentinel-2 data to further isolate the anthropogenic impact, as India continues the phase-wise opening amidst the pandemic.

Pyrrolo[2,3-b]quinoxalines in attenuating cytokine storm in COVID-19: their sonochemical synthesis and in silico / in vitro assessment.

In view of the recent global pandemic caused by COVID-19 intense efforts have been devoted worldwide towards the development of an effective treatment for this disease. Recently, PDE4 inhibitors have been suggested to attenuate the cytokine storm in COVID-19 especially tumour necrosis factor alpha (TNF-α). In our effort we have explored the 2-substituted pyrrolo[2,3-b]quinoxalines for this purpose because of their potential inhibitory properties of PDE-4 / TNF-α. Moreover, several of these compounds appeared to be promising in silico when assessed for their binding affinities via docking into the N-terminal RNA-binding domain (NTD) of N-protein of SARS-CoV-2. A rapid and one-pot synthesis of this class of molecules was achieved via the Cu-catalyzed coupling-cyclization-desulfinylation of 3-alkynyl-2-chloroquinoxalines with t-butyl sulfinamide as the ammonia surrogate under ultrasound irradiation. Most of these compounds showed good to significant inhibition of TNF-α in vitro establishing a SAR (Structure Activity Relationship) within the series. One compound e.g. 3i was identified as a promising hit for which the desirable ADME and acceptable toxicity profile was predicted in silico.

Photocatalytic activity of SnO2/Fe3O4 nanocomposites and the toxicity assessment of Vigna radiata, Artemia salina and Danio rerio in the photodegraded solution.

The study was undertaken to design SnO2/Fe3O4 nanocomposite by sonochemical method and to assess the photodegradation of organic dye. Textural, composition and structural features of the bare SnO2 and SnO2/Fe3O4 samples were characterized using scanning electron microscope (SEM), energy dispersive X-ray (EDX), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The X-ray diffraction of as-synthesized SnO2/Fe3O4 nanocomposites confirms the presence of tetragonal and cubic structure. The results disclose that the incorporation of Fe3O4 in SnO2 decrease the crystallite size and increase the surface area compared with bare SnO2 nanoparticle. The as-prepared photocatalyst shows higher efficiency than the bare SnO2 under sunlight irradiation. Vigna radiata seeds (VR), Artemia salina (AS) and Zebra fish (Danio rerio (DR) were used to check the toxicity level of the treated and untreated Rhodamine B (RhB) dye solution. These models displayed good consistency for examining the harmfulness of the solutions. The results suggests SnO2/Fe3O4 nanocomposite exhibited a good efficacy in the dye wastewater treatment. Further, the degradation efficiency was confirmed by the toxicity examination.