Antenatal and postnatal factors associated with neonatal death in the Indian subcontinent: a multilevel analysis.

OBJECTIVES: This study aimed to identify significant antenatal and postnatal factors associated with neonatal death at 2-7 days and at 2-28 days in the Indian subcontinent. Results from this study may help guide strategies to improve antenatal and postnatal care services and reduce neonatal mortality. STUDY DESIGN: Nationally representative recent Demographic and Health Survey data sets from five countries, including Bangladesh, India, Pakistan, Maldives and Nepal, were used. METHODS: Survey-weighted univariate distributions were used for study population characteristics and bivariate distributions, along with the chi-squared test for unadjusted associations. Finally, multilevel logistic regression models were performed to determine the association of antenatal care (ANC) and postnatal care (PNC) factors with neonatal deaths. RESULTS: Among 200,499 live births, the highest neonatal death rate was observed in Pakistan, followed by Bangladesh, whereas the lowest rate was in Nepal. After adjusting for sociodemographic and maternal control variables, the multilevel analysis showed a significantly lower likelihood of neonatal death at 2-7 days and 2-28 days with ANC visits <12 weeks' gestation, at least four ANC visits during pregnancy, PNC visits within the first week after birth and breastfeeding. Delivery at home by a skilled birth attendant compared to unskilled birth attendant was significantly associated with lower neonatal death at 2-7 days. Multifoetal gestation was significantly associated with higher neonatal death at 2-7 days and at 2-28 days. CONCLUSIONS: The findings suggest that strengthening ANC and PNC services will improve newborn health in the Indian subcontinent and decrease neonatal mortality.

Impact of wind speed and air pollution on COVID-19 transmission in Pakistan.

This study investigated the effect of wind speed and air pollution on COVID-19 from March 10, 2020, to October 04, 2020, in Pakistan. Wind speed and COVID-19 had positive correlation in Pakistan and its provinces. The inverted U-shaped dose-response curve was found for wind speed and COVID-19 in Punjab. Initially, the dose-response curve showed a positive link between wind speed and COVID-19 in Pakistan, Sindh, Khyber Pakhtunkhwa, and Islamabad Capital Territory. Later, it becomes downward sloped in Sindh, Khyber Pakhtunkhwa, and Islamabad Capital Territory. The expected log count of COVID-19 was increased by 0.113 times (Pakistan), 0.074 times (Punjab), 0.042 times (Sindh), and 0.082 times (Khyber Pakhtunkhwa) for a 1 km/h increase in the wind speed. The correlation between particulate matter and COVID-19 was positive (Pakistan, Punjab, and Islamabad Capital Territory) and negative (Sindh). The dose-response curve for particulate matter and COVID-19 had inverted U-shaped (Pakistan, Punjab, and Khyber Pakhtunkhwa) positively sloped (Islamabad Capital Territory), and negatively sloped (Sindh). The inverted U-shaped association shows that the COVID-19 initially increased due to a rise in the particulate matter but reduced when the particulate matter was above the threshold level. The particulate matter was also responsible to wear face masks and restricted mobility. The expected log count of COVID-19 cases was reduced by 0.005 times in Sindh for 1 unit increase in particulate matter. It is recommended to reduce particulate matter to control respiratory problems. The government should use media (print, electronic, social) and educational syllabus to create awareness about precautionary measures.

Creating new guidelines on how best to treat foot symptoms in people with EB.

Epidermolysis bullosa (EB) is a complex rare condition that affects the skin and many parts of the body. Those born with EB have skin so fragile they are called 'butterfly children', their skin is quite simply as fragile as the wing of a butterfly. In the UK it is estimated that there are more than 5,000 people living with EB and 500,000 worldwide. Little clinical guidance for care existed until DEBRA International started a programme to develop clinical practice guidelines (CPGs). There were no previous guidelines and few published studies on foot care in EB so treatment decisions were largely based on individual opinion and experience. The panel - made up of clinical experts and people living with EB representing Australia, the UK, and the USA - aimed to describe foot problems in people of all ages with EB, and summarise current evidence and management. The authors used a logical podiatric (foot) care literature review focussed on patients with EB. The authors found that the evidence in this area was limited but several interventions (treatments) currently practised by podiatrists show positive outcomes. The study allowed the group to make recommendations on how to treat foot and nail disorders in patients with EB. Furthermore, the authors concluded that further research is needed. This is a summary of the study: Foot care in epidermolysis bullosa: evidence-based guideline.

Foot care in epidermolysis bullosa: evidence-based guideline.

This guideline was designed to provide service providers and users with an evidence-based set of current best practice guidelines for people and their families and carers, living with epidermolysis bullosa (EB). A systematic literature review relating to the podiatric care of patients with EB was undertaken. Search terms were used, for which the most recent articles relating to podiatric treatment were identified from as early as 1979 to the present day, across seven electronic search engines: MEDLINE, Wiley Online Library, Google Scholar, Athens, ResearchGate, Net and PubFacts.com. The Scottish Intercollegiate Guidelines Network (SIGN) methodology was used. The first guideline draft was analysed and discussed by clinical experts, methodologists and patients and their representatives at four panel meetings. The resulting document went through an external review process by a panel of experts, other healthcare professionals, patient representatives and lay reviewers. The final document will be piloted in three different centres in the U.K. and Australia. Following an EB community international survey the outcomes indicated six main areas that the community indicated as a priority to foot management. These include blistering and wound management, exploring the most suitable footwear and hosiery for EB, management of dystrophic nails, hyperkeratosis (callus), maintaining mobility and fusion of toes (pseudosyndactyly). The evidence here is limited but several interventions currently practised by podiatrists show positive outcomes.

Pyrazinamide-resistant mycobacterium tuberculosis isolates from Khyber Pakhtunkhwa and rpsA mutations.

Pyrazinamide (PZA) is a key first-line antibiotic used for the short-course treatment of drug-sensitive and multidrug-resistant (MDR) isolates of tuberculosis. PZA exhibits potent action against semi-dormant bacilli in acidic environments. However, mutations that occur in target genes may cause technical difficulties in the diagnosis of PZA resistance during drug susceptibility testing. The objective of the current study is to identify mutations in pncAWT rpsA and rpsAWT panD genes among PZA-resistant isolates of Mycobacterium tuberculosis (MTB) circulating in the Pashtun dominant region, Khyber Pakhtunkhwa, Pakistan. We selected 18 PZA-resistant pncAWT strains from the Provincial Tuberculosis Reference Laboratory (PTRL) Khyber Pakhtunkhwa to investigate mutations in the coding region of rpsA and panD genes. The experiments were repeated for drug susceptibility testing using MGIT 960 automated system. In addition, eighteen PZA-resistant rpsA genes along with 5 susceptible strains and one H37Rv strain were sequenced. All 18 isolates were PZA-resistant. The majority of these isolates exhibited multidrug resistance (MDR) (13/18). We identified 14 non-synonymous and one synonymous mutation in the coding region of rpsA in 11 strains. All mutations were scattered throughout the gene and not reported previously. Further, we did not identify any mutation in 7 rpsAWT panD genes. Mutations in rpsA but not in panD occur in PZA-resistant pncAWT MTB isolates circulating in Khyber Pakhtunkhwa, Pakistan.

Experimental study on tsunami risk reduction on coastal building fronted by sea wall.

This experimental study was conducted to idealize the efficacy of sea wall in controlling the tsunami forces on onshore structures. Different types of sea walls were placed in front of the building model. The tsunami forces and the wave heights were measured with and without the sea wall conditions. Types of sea wall, wall height, and wall positions were varied simultaneously to quantify the force reductions. Maximum of 41% forces was reduced by higher sea wall, positioned closer proximity to the model whereas this reduction was about 27% when the wall height was half of the high wall. Experimental investigations revealed that wall with adequate height and placed closer to the structures enables a satisfactory predictor of the force reduction on onshore structures. Another set of tests were performed with perforated wall placing near the building model. Less construction cost makes the provision of perforated sea wall interesting. The overall results showed that the efficacy of perforated wall is almost similar to solid wall. Hence, it can be efficiently used instead of solid wall. Moreover, overtopped water that is stuck behind the wall is readily gone back to the sea through perforations releasing additional forces on the nearby structures.

Sustainability of rainwater harvesting system in terms of water quality.

Water is considered an everlasting free source that can be acquired naturally. Demand for processed supply water is growing higher due to an increasing population. Sustainable use of water could maintain a balance between its demand and supply. Rainwater harvesting (RWH) is the most traditional and sustainable method, which could be easily used for potable and nonpotable purposes both in residential and commercial buildings. This could reduce the pressure on processed supply water which enhances the green living. This paper ensures the sustainability of this system through assessing several water-quality parameters of collected rainwater with respect to allowable limits. A number of parameters were included in the analysis: pH, fecal coliform, total coliform, total dissolved solids, turbidity, NH3-N, lead, BOD5, and so forth. The study reveals that the overall quality of water is quite satisfactory as per Bangladesh standards. RWH system offers sufficient amount of water and energy savings through lower consumption. Moreover, considering the cost for installation and maintenance expenses, the system is effective and economical.

Effects of selenium supplementation on the growth performance, slaughter characteristics, and blood biochemistry of naked neck chicken.

This study examined how selenium-supplemented diets affected the performance of naked neck chickens. The birds were fed both organic and inorganic selenium at 0.30 ppm, while the control diet did not include any additional selenium. A total of 225 one-day-old naked neck chicks were randomly divided into 3 experimental groups, each of which was replicated 5 times (replicates) and contained 15 birds. This was done using a completely randomized design. The data was collected after growth, meat quality, and blood profile parameters were assessed. The findings showed that the birds fed inorganic selenium in the diet displayed increased (P < 0.05) feed intake followed by those administered organic selenium and the control diet. On the other hand, birds fed organic selenium in the diet showed enhanced body weight gain and better feed conversion ratio (P < 0.05). Similarly, organic selenium supplementation increased (P < 0.05) breast and thigh weight compared to inorganic selenium, but no other metrics, such as dressing percentage, drumstick weight, liver weight, gizzard weight, heart weight, or wing weight, significantly differed between treatments (P > 0.05). When compared to birds fed inorganic Se and control diet, the birds fed organic Se had greater (P < 0.05) blood levels of total protein and globulin. Additionally, it was discovered that organic Se-fed birds had greater (P < 0.05) blood Se concentrations than control and inorganic Se-fed birds. However, no differences between treatments were found in albumin, glucose, cholesterol, triglycerides, or uric acid (P > 0.05). In conclusion, adding Se-enriched yeast, as an organic selenium source, to diets may enhance the poor growth and slaughter characteristics of naked neck chicks without negatively affecting blood chemistry.

Antiresorptive and anti-angiogenic drug therapy in the pediatric population with reference to medication-related osteonecrosis of the jaw.

The objective of this study was to identify the prevalence of osteonecrosis of the jaw in a pediatric population with systemic therapeutic exposure to an antiresorptive, anti-angiogenic, and/or immunomodulating drug (ARAID), and in particular in the subgroup of patients who had undergone invasive dental treatment. This was a retrospective cohort study performed at a single center. The investigation included pediatric patients who had undergone systemic therapy with ARAIDs and who began receiving ARAID therapy at ≤16 years of age. The study included 482 patients who received ARAIDs between January 2011 and January 2021. The most common medication class was bisphosphonates (45.0%), followed by mTOR inhibitors (30.1%) and anti-angiogenics (17.8%). No diagnosis of osteonecrosis of the jaw was observed. From this population, 26 patients were noted to have undergone invasive dental treatment. The duration from treatment to the invasive procedure ranged from 0 to 5.9 years. Medication-related osteonecrosis of the jaw is extremely rare among the pediatric population - much less common when compared to the adult population. Prospective cohort studies and continued evaluation will help determine the incidence and prevalence of medication-related osteonecrosis of the jaw in pediatric patients.

Organoleptic characteristics and compositional profile of meat of growing Japanese quail fed different levels of poultry byproducts compost.

The poultry industry generates a lot of waste, including dead birds, manure, and poultry litter. Poultry waste should never be disposed of improperly because it can seriously harm the environment. The waste can be recycled as a feedstock for use in poultry feed by composting the litter and deceased birds. The compositional profile and organoleptic properties of the meat of growing Japanese quail were examined over the course of a 4-week trial to ascertain the effect of adding compost to the diet. In a completely randomized design (CRD), 1200 newly hatched quail chicks (Coturnix coturnix japonica) were divided into five treatment groups (diets with 0, 2.5, 5, 7.5, and 10% compost), each consisting of 40 birds with six replicates. The addition of compost to the diet had no noticeable effects on the organoleptic qualities of appearance, color, aroma, taste, texture, juiciness, tenderness, and acceptability (P>0.05). The compositional profile characteristics for chicks given compost at any level compared to chicks fed the control diet showed no differences (P>0.05). These findings suggest that the sensory characteristics and compositional profile of growing meat quails can be maintained when fed diets including up to 10% compost.

Assessing effect of feeding poultry byproducts compost on organoleptic characteristics and compositional profile of meat of broiler chickens.

Large amounts of waste, including dead birds, manure, and poultry litter, are produced by the poultry industry. Poultry waste should be disposed of properly to avoid major pollution and health risks. Composting litter and dead birds could be an option to recycle the waste and use in poultry feed. A study was conducted to investigate the effects of feeding composted poultry waste on the organoleptic qualities and compositional profile of the meat of broiler chickens. A total of 300 day-old broiler chicks (500-Cobb) were randomly allocated to five treatment groups replicated six times with 10 birds each, under a completely randomized design (CRD). Five iso-caloric and iso-nitrogenous diets including composted poultry byproducts at concentrations of 0, 2.5, 5, 7.5, and 10% were fed ad libitum to the birds from day 0 to day 35. The sensory grading and meat composition profile of 500 Cobb broiler chickens were tested at 35 days of age. The findings showed that there were no variations in the sensory profiles of the meat from birds given various diets (P>0.05). Although the results were somewhat lower for the chicks fed compost-containing diets than for the control group, this difference was deemed to be insignificant (P>0.05). Similarly, there were no variations in the compositional profile values of the meat between meat from birds fed various diets (P>0.05). These findings imply that broiler chickens may be raised on diets containing up to 10% poultry byproduct compost without any negative impacts on the meat's sensory quality or composition. Additionally, using compost into broiler diets may help to lower the cost of feed.

Technical skills simulation in transplant surgery: a systematic review.

Purpose:  Transplant surgery is a demanding field in which the technical skills of the surgeon correlates with patient outcomes. As such, there is potential for simulation-based training to play an important role in technical skill acquisition. This study provides a systematic assessment of the current literature regarding the use of simulation to improve surgeon technical skills in transplantation. Methods:  Data were collected by performing an electronic search of the PubMed and Scopus database for articles describing simulation in transplant surgery. The abstracts were screened using the preferred reporting items for systematic reviews and meta-analysis (PRISMA) guidelines. Three reviewers analyzed 172 abstracts and agreed upon articles that met the inclusion criteria for the systematic review. Results:  Simulators can be categorized into virtual reality simulators, cadaveric models, animal models (animate or inanimate) and synthetic physical models. No virtual reality simulators in transplant surgery are described in the literature. Three cadaveric models, seven animal models and eight synthetic physical models specific to transplant surgery are described. A total of 18 publications focusing on technical skills simulation in kidney, liver, lung, pancreas, and cardiac transplantation were found with the majority focusing on kidney transplantation. Conclusions:  This systematic review identifies currently reported simulation models in transplant surgery. This will serve as a reference for general surgery and transplant surgery professionals interested in using simulation to enhance their technical skills.

Inhibitory effect of thymoquinone from Nigella sativa against SARS-CoV-2 main protease. An in-silico study.

Nigella sativa is known for the safety profile, containing a wealth of useful antiviral compounds. The main protease (Mpro, 3CLpro) of severe acute respiratory syndrome 2 (SARS-CoV-2) is being considered as one of the most attractive viral target, processing the polyproteins during viral pathogenesis and replication. In the current investigation we analyzed the potency of active component, thymoquinone (TQ) of Nigella sativa against SARS-CoV-2 Mpro. The structures of TQ and Mpro was retrieved from PubChem (CID10281) and Protein Data Bank (PDB ID 6MO3) respectively. The Mpro and TQ were docked and the complex was subjected to molecular dynamic (MD) simulations for a period 50ns. Protein folding effect was analyzed using radius of gyration (Rg) while stability and flexibility was measured, using root means square deviations (RMSD) and root means square fluctuation (RMSF) respectively. The simulation results shows that TQ is exhibiting good binding activity against SARS-CoV-2 Mpro, interacting many residues, present in the active site (His41, Cys145) and also the Glu166, facilitating the pocket shape. Further, experimental approaches are needed to validate the role of TQ against virus infection. The TQ is interfering with pocket maintaining residues as well as active site of virus Mpro which may be used as a potential inhibitor against SARS-CoV-2 for better management of COVID-19.

Assessing growth performance, morphometric traits, meat chemical composition and cholesterol content in four phenotypes of naked neck chicken.

The present study was conducted to assess the growth performance, morphometric traits, muscle chemical composition and cholesterol content in four phenotypes of naked neck chicken (black, white-black, light brown and dark brown). A total of 320-day-old chicks, 80 from each phenotype, were randomly stratified into 20 replicates (16/replicate), according to a completely randomized design. The results showed higher final body weight, weight gain, and better FCR in both light brown and dark brown phenotypes whereas time of gains was found to be greater in dark brown phenotype. Keel length and shank circumference were greater in dark brown whereas wing spread was found to be higher in light brown phenotype. Drumstick circumference and body length did not show any significant differences (P > 0.05) across the phenotypes. Dry matter was found to be higher in white black, crude protein in black, white black and dark brown, moisture in light brown, and cholesterol content in black whereas ether extract and ash content were found to be greater in black and white black phenotypes. In conclusion, both light brown and dark brown phenotypes showed superior growth performance and morphometric traits. Similarly, from a health point of view, the dark brown and light brown phenotypes seem superior because their cholesterol content was low. Thus, it is strongly recommended that there should be a conscious effort to improve economically important traits of the light and dark brown birds to be used as dual-purpose slow growing chicken, especially in developing countries.

A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19.

In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6×106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.

Stoichioproteomics study of differentially expressed proteins and pathways in head and neck cancer.

Hypoxia is a prominent feature of head and neck cancer. However, the oxygen element characteristics of proteins and how they adapt to hypoxia microenvironments of head and neck cancer are still unknown. Human genome sequences and proteins expressed data of head and neck cancer were retrieved from pathology atlas of Human Protein Atlas project. Then compared the oxygen and carbon element contents between proteomes of head and neck cancer and normal oral mucosa-squamous epithelial cells, genome locations, pathways, and functional dissection associated with head and neck cancer were also studied. A total of 902 differentially expressed proteins were observed where the average oxygen content is higher than that of the lowly expressed proteins in head and neck cancer proteins. Further, the average oxygen content of the up regulated proteins was 2.54% higher than other. None of their coding genes were distributed on the Y chromosome. The up regulated proteins were enriched in endocytosis, apoptosis and regulation of actin cytoskeleton. The increased oxygen contents of the highly expressed and the up regulated proteins might be caused by frequent activity of cytoskeleton and adapted to the rapid growth and fast division of the head and neck cancer cells. The oxygen usage bias and key proteins may help us to understand the mechanisms behind head and neck cancer in targeted therapy, which lays a foundation for the application of stoichioproteomics in targeted therapy and provides promise for potential treatments for head and neck cancer.

Comparative analysis of various sources of selenium on the growth performance and antioxidant status in broilers under heat stress.

The supplementation of Selenium-enriched probiotics is effective in reducing oxidative stress and maintaining meat quality stability in broiler chicken especially under heat stress. An experimental study was conducted to perform Comparative analysis of Selenium yeast with inorganic Se in broilers under heat stress. A total of 120 broilers chicks of one day were assigned to 4 groups each consisting 30 chicks fed on same basal diet but different selenium sources. The basal diet of group D1 was not supplemented with Se source (Negative control), group D2 basal diet was supplemented with inorganic selenium (Sodium selenite 0.22mg/Kg starter phase and 0.15mg/Kg finisher phase), group D3 basal diet was supplemented with commercially available organic selenium (Seleno-methionine 0.22mg/Kg starter phase and 0.15mg/Kg finisher phase) and group D4 basal diet was supplemented with self-developed organic selenium (Se-enriched yeast 0.22mg/Kg starter phase and 0.15mg/Kg finisher phase). The performance parameters i.e. feed intake (FI), live body weight (BW) and FCR were not significantly (p>0.05) effected by selenium supplementation in the starter phase but were significantly (p<0.05) effected in the finisher phase. Selenium supplementation significantly (p<0.05) effected serum Se level in different supplemented groups. Higher serum Se value (58.20±0.06) was recorded in D4 group. Similarly significantly lower selenium value was recorded for D4 and higher was recorded for D1 (11.36±0.08). However lower serum Paraoxonase (PON) value was recorded for D4 (13.24±0.01) and higher for D1 (13.33±0.03). Comparatively self-developed Se enriched yeast increased the Se accumulation and improved antioxidant system. Glutathione peroxidase (GPx) was found higher in D4 (12.333±0.03) followed by D3, D2 and D1 respectively. Whereas superoxide dismutase (SOD) was significantly lower (p<0.05) in D4 (0.1437±0.003) followed by D3 (0.1457±0.002). Selenium supplementation increased the bird's survival rate. Birds fed on Se enriched yeast showed higher Se deposition and better antioxidant capacity as compared to other sources of selenium. Se-enriched yeast displayed an improved result on Se deposition in tissues, and oxidative capacity, meat tenderness and immune response level as compared to other sources of selenium.

Assessing behavior in Aseel pullets under free-range, part-time free-range, and cage system during growing phase.

The objective of this study was to explore the effects of free-range (FR), part-time free-range (PTFR), and cage system (CS) on behavioral repertoire in Lakha (LK), Mushki (MS), Peshawari (PW), and Sindhi (SN) varieties of Aseel chicken during the growing phase (9 to 18 wk of age). In total, 144 Aseel pullets were allotted to 12 treatment groups in a 3 × 4 (rearing system × Aseel variety) factorial arrangement, according to a randomized complete block design (RCBD). Each treatment group was replicated 3 times with 4 birds in each replicate (12 birds per treatment group). The pullets were randomly marked weekly for identification, and their behavior was observed through the focal animal sampling method. Time spent on different behavioral activities was recorded and converted to a percentage. The data were analyzed using 2-way ANOVA under a factorial arrangement using SAS 9.1, and the behavioral parameters were evaluated. The results indicated greater (P < 0.05) sitting, standing, drinking, preening, and aggressiveness in CS; walking, running, and jumping in PTFR; and foraging and dustbathing in both FR and PTFR, whereas feather pecking was found to be reduced in FR compared with PTFR and CS. Among varieties, PW showed the least feeding/foraging and feather pecking behavior, and greater standing, running, and jumping behavior (P < 0.05). However, SN spent less time in walking and preening, and more time in sitting, drinking, and aggressiveness. Dustbathing was found to be similar in all Aseel varieties (P = 0.135). In conclusion, the PTFR system could be suggested as a substitute for conventional housing systems because it better accommodates normal behavior in Aseel pullets.

A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19 / Uma abordagem tríplice incluindo química quântica, docking molecular e estudos dinâmicos moleculares para explorar os compostos naturais de Centaurea jacea como inibidores potenciais para Covid-19

In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6×106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in [...].

No presente relatório, estudamos os possíveis inibidores de Covid-19 de constituintes bioativos de Centaurea jacea usando uma abordagem tripla que consiste em técnicas de química quântica, docking molecular e dinâmica molecular. Centaurea jacea é uma erva perene frequentemente usada em remédios populares de doenças dermatológicas e febre. Além disso, as propriedades anticâncer, antioxidante, antibacteriana e antiviral de seus compostos bioativos também são relatadas. A Mpro (proteases principais) foi acoplada a diferentes compostos de Centaurea jacea por meio de docking molecular. Todos os compostos estudados, incluindo apigenina, axilarina, Centaureidina, Cirsiliol, Eupatorina e Isokaempferide, mostram afinidades de ligação adequadas ao sítio de ligação da protease principal SARS-CoV-2 com suas energias de ligação -6,7 kcal / mol, -7,4 kcal / mol, - 7,0 kcal / mol, -5,8 kcal / mol, -6,2 kcal / mol e -6,8 kcal / mol, respectivamente. Dentre todos os compostos estudados, a axilarina apresentou eficiência máxima de inibidor, seguida pela Centaureidina, Isokaempferida, Apigenina, Eupatorina e Cirsiliol. Nossos resultados sugeriram que a axilarina se liga aos resíduos catalíticos mais cruciais CYS145 e HIS41 do Mpro, além disso a axilarina mostra 5 interações de ligações de hidrogênio e 5 interações hidrofóbicas com vários resíduos de Mpro. Além disso, os cálculos de dinâmica molecular em uma escala de tempo de 60 ns (6 × 106 femtossegundos) também mostraram percepções significativas sobre os efeitos de ligação da axilarina com Mpro de SARS-CoV-2 por imitação de proteínas como o ambiente aquoso. A partir de cálculos de dinâmica molecular, os cálculos RMSD e RMSF indicam a estabilidade e dinâmica do melhor complexo ancorado em ambiente [...].

A threefold approach including quantum chemical, molecular docking and molecular dynamic studies to explore the natural compounds from Centaurea jacea as the potential inhibitors for COVID-19

Abstract In the current report, we studied the possible inhibitors of COVID-19 from bioactive constituents of Centaurea jacea using a threefold approach consisting of quantum chemical, molecular docking and molecular dynamic techniques. Centaurea jacea is a perennial herb often used in folk medicines of dermatological complaints and fever. Moreover, anticancer, antioxidant, antibacterial and antiviral properties of its bioactive compounds are also reported. The Mpro (Main proteases) was docked with different compounds of Centaurea jacea through molecular docking. All the studied compounds including apigenin, axillarin, Centaureidin, Cirsiliol, Eupatorin and Isokaempferide, show suitable binding affinities to the binding site of SARS-CoV-2 main protease with their binding energies -6.7 kcal/mol, -7.4 kcal/mol, -7.0 kcal/mol, -5.8 kcal/mol, -6.2 kcal/mol and -6.8 kcal/mol, respectively. Among all studied compounds, axillarin was found to have maximum inhibitor efficiency followed by Centaureidin, Isokaempferide, Apigenin, Eupatorin and Cirsiliol. Our results suggested that axillarin binds with the most crucial catalytic residues CYS145 and HIS41 of the Mpro, moreover axillarin shows 5 hydrogen bond interactions and 5 hydrophobic interactions with various residues of Mpro. Furthermore, the molecular dynamic calculations over 60 ns (6×106 femtosecond) time scale also shown significant insights into the binding effects of axillarin with Mpro of SARS-CoV-2 by imitating protein like aqueous environment. From molecular dynamic calculations, the RMSD and RMSF computations indicate the stability and dynamics of the best docked complex in aqueous environment. The ADME properties and toxicity prediction analysis of axillarin also recommended it as safe drug candidate. Further, in vivo and in vitro investigations are essential to ensure the anti SARS-CoV-2 activity of all bioactive compounds particularly axillarin to encourage preventive use of Centaurea jacea against COVID-19 infections.

Resumo No presente relatório, estudamos os possíveis inibidores de Covid-19 de constituintes bioativos de Centaurea jacea usando uma abordagem tripla que consiste em técnicas de química quântica, docking molecular e dinâmica molecular. Centaurea jacea é uma erva perene frequentemente usada em remédios populares de doenças dermatológicas e febre. Além disso, as propriedades anticâncer, antioxidante, antibacteriana e antiviral de seus compostos bioativos também são relatadas. A Mpro (proteases principais) foi acoplada a diferentes compostos de Centaurea jacea por meio de docking molecular. Todos os compostos estudados, incluindo apigenina, axilarina, Centaureidina, Cirsiliol, Eupatorina e Isokaempferide, mostram afinidades de ligação adequadas ao sítio de ligação da protease principal SARS-CoV-2 com suas energias de ligação -6,7 kcal / mol, -7,4 kcal / mol, - 7,0 kcal / mol, -5,8 kcal / mol, -6,2 kcal / mol e -6,8 kcal / mol, respectivamente. Dentre todos os compostos estudados, a axilarina apresentou eficiência máxima de inibidor, seguida pela Centaureidina, Isokaempferida, Apigenina, Eupatorina e Cirsiliol. Nossos resultados sugeriram que a axilarina se liga aos resíduos catalíticos mais cruciais CYS145 e HIS41 do Mpro, além disso a axilarina mostra 5 interações de ligações de hidrogênio e 5 interações hidrofóbicas com vários resíduos de Mpro. Além disso, os cálculos de dinâmica molecular em uma escala de tempo de 60 ns (6 × 106 femtossegundos) também mostraram percepções significativas sobre os efeitos de ligação da axilarina com Mpro de SARS-CoV-2 por imitação de proteínas como o ambiente aquoso. A partir de cálculos de dinâmica molecular, os cálculos RMSD e RMSF indicam a estabilidade e dinâmica do melhor complexo ancorado em ambiente aquoso. As propriedades ADME e a análise de previsão de toxicidade da axilarina também a recomendaram como um candidato a medicamento seguro. Além disso, as investigações in vivo e in vitro são essenciais para garantir a atividade anti-SARS-CoV-2 de todos os compostos bioativos, particularmente a axilarina, para encorajar o uso preventivo de Centaurea jacea contra infecções por Covid-19.