A Phytochemical Analysis, Microbial Evaluation and Molecular Interaction of Major Compounds of Centaurea bruguieriana Using HPLC-Spectrophotometric Analysis and Molecular Docking

Centaurea is one of the most important genera within the family Asteraceae. An investigation of the phytochemical composition of Centaurea bruguieriana using Gas-Chromatography coupled to Mass spectrometry (GC-MS) was performed. Antimicrobial activity was evaluated using the minimum inhibitory concentration method (MIC) and validated by molecular docking for the major compounds of the most active fraction (1,10-di-epi-cubenol and methyl 8-oxooctanoate) of C. bruguieriana against three bacterial receptors (TyrRS, DNA gyrase, and dihydrofolate reductase (DHFR)). Evaluation of antioxidant activity was conducted using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. High-performance liquid chromatography (HPLC) was used to identify and quantify the contents of major compounds from ethyl acetate fraction (luteolin 7-O-glucoside, chlorogenic acid, kaempferol and isorhamnetin). The antimicrobial activity test showed that the chloroform fraction was more active against all microbial strains. The results of the molecular docking of two major compounds from chloroform fraction showed that good affinities were made between 1,10-di-epi-cubenol and the three selected receptors (TyrRs: −6.0 Kcal/mol against −8.2 Kcal/mol obtained with clorobiocin (standard); DNA gyrase: −6.6 Kcal/mol against −9.1 Kcal/mole obtained with clorobiocin; DHFR: −7.4 Kcal/mol against −6.3 Kcal/mol obtained with SCHEMBL2181345 Standard). Antioxidant evaluation showed that the ethyl acetate fraction was the most active fraction in DPPH (IC50 49.4 µg/mL) and ABTS (IC50 52.8 µg/mL) models. HPLC results showed the contents of luteolin 7-O-glucoside (7.4 µg/mg), and chlorogenic acid (3.2 µg/mg). Our study demonstrated that C. bruguierana is a promising source of bioactive compounds

A Phytochemical Analysis, Microbial Evaluation and Molecular Interaction of Major Compounds of Centaurea bruguieriana Using HPLC-Spectrophotometric Analysis and Molecular Docking

Centaurea is one of the most important genera within the family Asteraceae. An investigation of the phytochemical composition of Centaurea bruguieriana using Gas-Chromatography coupled to Mass spectrometry (GC-MS) was performed. Antimicrobial activity was evaluated using the minimum inhibitory concentration method (MIC) and validated by molecular docking for the major compounds of the most active fraction (1,10-di-epi-cubenol and methyl 8-oxooctanoate) of C. bruguieriana against three bacterial receptors (TyrRS, DNA gyrase, and dihydrofolate reductase (DHFR)). Evaluation of antioxidant activity was conducted using 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) assays. High-performance liquid chromatography (HPLC) was used to identify and quantify the contents of major compounds from ethyl acetate fraction (luteolin 7-O-glucoside, chlorogenic acid, kaempferol and isorhamnetin). The antimicrobial activity test showed that the chloroform fraction was more active against all microbial strains. The results of the molecular docking of two major compounds from chloroform fraction showed that good affinities were made between 1,10-di-epi-cubenol and the three selected receptors (TyrRs: −6.0 Kcal/mol against −8.2 Kcal/mol obtained with clorobiocin (standard); DNA gyrase: −6.6 Kcal/mol against −9.1 Kcal/mole obtained with clorobiocin; DHFR: −7.4 Kcal/mol against −6.3 Kcal/mol obtained with SCHEMBL2181345 Standard). Antioxidant evaluation showed that the ethyl acetate fraction was the most active fraction in DPPH (IC50 49.4 µg/mL) and ABTS (IC50 52.8 µg/mL) models. HPLC results showed the contents of luteolin 7-O-glucoside (7.4 µg/mg), and chlorogenic acid (3.2 µg/mg). Our study demonstrated that C. bruguierana is a promising source of bioactive compounds

Numerical simulation of lid driven flow in a curved corrugated porous cavity filled with CuO-water in the presence of heat generation/absorption

In this article, numerical simulation is performed for mixed convection lid-driven flow of CuO-water nanofluid enclosed in a curved corrugated. Cylindrical obstacles having three different constraints: (adiabatic, cold, and heated) at its surface are considered. Internal heat generation/absorption and uniform heat is provided at the vertical wall of the cavity. The bottom wall is insulated, and the curve surfaces are maintained with cold temperature. Mathematically equations are developed from physical problems and solved through Galerkin weighted residual method of FEM formulation. The effect of various Reynold number (), Darcy number (), solid volume fraction of nanoparticles (), heat generation/absorption coefficient () and various cylindrical obstacle on velocity, Nusselt number, molecular movements and the flow structure has been studied. Nusselt number increases for high Darcy number due to the convection in lid cavity. For high Reynold number generally Nusselt numbers decrease or remain the same at the wall with an increase of nanoparticles in porous medium. There significant effect of heat sink coefficient on temperature profile and Nusselt number decreases with increasing of Q

Exploration of black boxes of supervised machine learning models: A demonstration on development of predictive heart risk score

Machine learning (ML) often provides applicable high-performance models to facilitate decision-makers in various fields. However, this high performance is achieved at the expense of the interpretability of these models, which has been criticized by practitioners and has become a significant hindrance in their application. Therefore, in highly sensitive decisions, black boxes of ML models are not recommended. We proposed a novel methodology that uses complex supervised ML models and transforms them into simple, interpretable, transparent statistical models. This methodology is like stacking ensemble ML in which the best ML models are used as a base learner to compute relative feature weights. The index of these weights is further used as a single covariate in the simple logistic regression model to estimate the likelihood of an event. We tested this methodology on the primary dataset related to cardiovascular diseases (CVDs), the leading cause of mortalities in recent times. Therefore, early risk assessment is an important dimension that can potentially reduce the burden of CVDs and their related mortality through accurate but interpretable risk prediction models. We developed an artificial neural network and support vector machines based on ML models and transformed them into a simple statistical model and heart risk scores. These simplified models were found transparent, reliable, valid, interpretable, and approximate in predictions. The findings of this study suggest that complex supervised ML models can be efficiently transformed into simple statistical models that can also be validated

Anxiety and stress related to COVID-19 among the community dwelling older adults residing in the largest refugee camp of the world

The current cross-sectional study was conducted among 864 older adults aged ≥ 60 years residing in Rohingya refugee camp through face-to-face interviews during November–December 2021. COVID-19-related anxiety was measured using the five-point Coronavirus Anxiety Scale (CAS) and perceived stress using the 10-point Perceived Stress Scale (PSS). The linear regression model identified the factors associated with COVID-19-related anxiety and perceived stress. The prevalence of COVID-19-related anxiety and perceived stress was 68% and 93%, respectively. The average COVID-19-related anxiety score expected to be significantly higher among those who were physically inactive, concerned about COVID-19, had a close friend/family member diagnosed with COVID-19, and had some difficulty in getting food and routine medical care during the COVID-19 pandemic. Meanwhile, the average perceived stress score was expected to be significantly higher among those without partners, who were feeling overwhelmed by COVID-19, and who experienced COVID-19-related anxiety during the pandemic. The findings suggest providing immediate psychosocial support to older Rohingya adults

Efficient design in building construction with rubber bearing in medium risk seismicity: case study and assessment

Earthquakes pose tremendous threats to life, property and a country's economy, not least due to their capability of destroying buildings and causing enormous structural damage. The hazard from ground excitations should be properly assessed to mitigate their action on building structures. This study is concerned with medium risk seismic regions. Specifically, the heavily populated capital city Dhaka in Bangladesh has been considered. Recent earthquakes that occurred inside and very close to the city have manifested the city's earthquake sources and vulnerability. Micro-seismicity data supports the existence of at least four earthquake source points in and around Dhaka. The effects of the earthquakes on buildings are studied for this region. Rubber base isolation is selected as an innovative option to lessen seismic loads on buildings. Case studies have been carried out for fixed and isolated based multi-storey buildings. Lead rubber bearing and high damping rubber bearing have been designed and incorporated in building bases. Structural response behaviours have been evaluated through static and dynamic analyses. For the probable severe earthquake, rubber bearing isolation can be a suitable alternative as it mitigates seismic effects, reduces structural responses and provides structural and economic benefits

Impact of age on outcome after colorectal cancer surgery in the elderly - a developing country perspective

<p>Abstract</p> <p>Background</p> <p>Colorectal cancer (CRC) is a major source of morbidity and mortality in the elderly population and surgery is often the only definitive management option. The suitability of surgical candidates based on age alone has traditionally been a source of controversy. Surgical resection may be considered detrimental in the elderly solely on the basis of advanced age. Based on recent evidence suggesting that age alone is not a predictor of outcomes, Western societies are increasingly performing definitive procedures on the elderly. Such evidence is not available from our region. We aimed to determine whether age has an independent effect on complications after surgery for colorectal cancer in our population.</p> <p>Methods</p> <p>A retrospective review of all patients who underwent surgery for pathologically confirmed colorectal cancer at Aga Khan University Hospital, Karachi between January 1999 and December 2008 was conducted. Using a cut-off of 70 years, patients were divided into two groups. Patient demographics, tumor characteristics and postoperative complications and 30-day mortality were compared. Multivariate logistic regression analysis was performed with clinically relevant variables to determine whether age had an independent and significant association with the outcome.</p> <p>Results</p> <p>A total of 271 files were reviewed, of which 56 belonged to elderly patients (≥ 70 years). The gender ratio was equal in both groups. Elderly patients had a significantly higher comorbidity status, Charlson score and American society of anesthesiologists (ASA) class (all p < 0.001). Upon multivariate analysis, factors associated with more complications were ASA status (95% CI = 1.30-6.25), preoperative perforation (95% CI = 1.94-48.0) and rectal tumors (95% CI = 1.21-5.34). Old age was significantly associated with systemic complications upon univariate analysis (p = 0.05), however, this association vanished upon multivariate analysis (p = 0.36).</p> <p>Conclusion</p> <p>Older patients have more co-morbid conditions and higher ASA scores, but increasing age itself is not independently associated with complications after surgery for CRC. Therefore patient selection should focus on the clinical status and ASA class of the patient rather than age.</p