Identification of Disalicyloyl Curcumin as a Potential DNA Polymerase Inhibitor for Marek's Disease Herpesvirus: A Computational Study Using Virtual Screening and Molecular Dynamics Simulations.

Marek's disease virus (MDV) is a highly contagious and persistent virus that causes T-lymphoma in chickens, posing a significant threat to the poultry industry despite the availability of vaccines. The emergence of new virulent strains has further intensified the challenge of designing effective antiviral drugs for MDV. In this study, our main objective was to identify novel antiviral phytochemicals through in silico analysis. We employed Alphafold to construct a three-dimensional (3D) structure of the MDV DNA polymerase, a crucial enzyme involved in viral replication. To ensure the accuracy of the structural model, we validated it using tools available at the SAVES server. Subsequently, a diverse dataset containing thousands of compounds, primarily derived from plant sources, was subjected to molecular docking with the MDV DNA polymerase model, utilizing AutoDock software V 4.2. Through comprehensive analysis of the docking results, we identified Disalicyloyl curcumin as a promising drug candidate that exhibited remarkable binding affinity, with a minimum energy of -12.66 Kcal/mol, specifically targeting the DNA polymerase enzyme. To further assess its potential, we performed molecular dynamics simulations, which confirmed the stability of Disalicyloyl curcumin within the MDV system. Experimental validation of its inhibitory activity in vitro can provide substantial support for its effectiveness. The outcomes of our study hold significant implications for the poultry industry, as the discovery of efficient antiviral phytochemicals against MDV could substantially mitigate the economic losses associated with this devastating disease.

Assessment of Pb and Ni and potential health risks associated with the consumption of vegetables grown on the roadside soils in District Swat, Khyber Pakhtunkhwa, Pakistan.

Vegetables cultivated near roads absorb toxic metals from polluted soil, which enter the human body through the food chain and cause serious health problems to humans. The present study investigated the concentration of lead (Pb) and nickel (Ni) in soils and vegetables grown along the roadside of District Swat, Pakistan, and the health risks associated with the consumption of the tested vegetables. In results, Pb concentration was higher in plants located at the distance between 0-10 m away from the roadside than the WHO permissible limit. In such plants, Pb concentration was higher than Ni. Rumex dentatus contained the highest concentration of Pb (75.63 mg kg-1 DW) among the tested vegetables while Ni concentration (27.57 mg kg-1 DW) was highest in Trachyspermum ammi as compared to other plants. Concentration and accumulation of both the metals decreased in soil and plants with increasing distance from the road. Similarly, target hazard quotient values noted for Pb (up to 3.37) were greater than unity, which shows that there is a potential risk associated with the consumption of tested vegetables near the road. Moreover, the values of target cancer risk (up to 0.8413) were greater than 0.0001, which shows that there is a risk of cancer with the consumption of tested vegetables. In conclusion, the consumption of tested vegetables was very dangerous as it may lead to higher risks of cancer. Strict regulatory control is recommended on the cultivation of these vegetables along the roadside to avoid any contamination due to roadside exhaust.

Efficient Removal of Pb(II) from Aqueous Medium Using Chemically Modified Silica Monolith.

The adsorptive removal of lead (II) from aqueous medium was carried out by chemically modified silica monolith particles. Porous silica monolith particles were prepared by the sol-gel method and their surface modification was carried out using trimethoxy silyl propyl urea (TSPU) to prepare inorganic-organic hybrid adsorbent. The resultant adsorbent was evaluated for the removal of lead (Pb) from aqueous medium. The effect of pH, adsorbent dose, metal ion concentration and adsorption time was determined. It was found that the optimum conditions for adsorption of lead (Pb) were pH 5, adsorbent dose of 0.4 g/L, Pb(II) ions concentration of 500 mg/L and adsorption time of 1 h. The adsorbent chemically modified SM was characterized by scanning electron microscopy (SEM), BET/BJH and thermo gravimetric analysis (TGA). The percent adsorption of Pb(II) onto chemically modified silica monolith particles was 98%. An isotherm study showed that the adsorption data of Pb(II) onto chemically modified SM was fully fitted with the Freundlich and Langmuir isotherm models. It was found from kinetic study that the adsorption of Pb(II) followed a pseudo second-order model. Moreover, thermodynamic study suggests that the adsorption of Pb(II) is spontaneous and exothermic. The adsorption capacity of chemically modified SM for Pb(II) ions was 792 mg/g which is quite high as compared to the traditional adsorbents. The adsorbent chemically modified SM was regenerated, used again three times for the adsorption of Pb(II) ions and it was found that the adsorption capacity of the regenerated adsorbent was only dropped by 7%. Due to high adsorption capacity chemically modified silica monolith particles could be used as an effective adsorbent for the removal of heavy metals from wastewater.

Quantification of Incensole in Three Boswellia Species by NIR Spectroscopy Coupled with PLSR and Cross-Validation by HPLC.

INTRODUCTION: Incensole can be considered as a biomarker for Boswellia species which is a diterpene that has received remarkable pharmacological interest recently due to its potent anti-inflammatory and anti-depressant activity. OBJECTIVE: Near-infrared (NIR) spectroscopy coupled with PLSR (partial least squares regression) as a robust, rapid and alternative method was used to quantify the content of incensole in three species namely B. papyrifera, B. sacra and B. serrata and cross-validated by high-performance liquid chromatography (HPLC). MATERIALS AND METHODS: NIR spectrophotometer was used for the quantification of incensole standards and Boswellia species in absorption mode in the wavelength range between 700 and 2500 nm. A PLSR model was built from the obtained spectral data using 70% of the incensole working standard solutions (training set), ranging from 0.5 to 100 ppm. The PLSR model obtained has a R2 value of 98% with a correlationship of 0.99 and a good prediction with root mean square error for prediction (RMSEP) value of 3.2%. RESULTS: The results indicated that the methanol (MeOH) extract of B. papyrifera resin has the highest concentration of incensole (18.4%) followed by n-hexane (13.5%) and ethyl acetate (3.6%) while trace amounts was detected in the fractions of B. sacra and no incensole was detected in the fractions of B. serrata. CONCLUSION: The findings are in total agreement with the HPLC analysis suggesting that NIR spectroscopy coupled with PLSR is a robust, rapid and non-destructive alternate method for the quantification of incensole in B. papyrifera. Copyright © 2018 John Wiley & Sons, Ltd.

Quantification of AKBA in Boswellia sacra Using NIRS Coupled with PLSR as an Alternative Method and Cross-Validation by HPLC.

INTRODUCTION: 3-O-Acetyl-11-keto-ß-boswellic acid (AKBA), one of the pentacyclic triterpenoids, is the main biologically active constituent in the resin of Boswellia sacra and has received significant pharmacological interest in recent years. OBJECTIVE: It was aimed to develop a robust method to quantify the AKBA content in methanolic extracts of different parts of B. sacra plants and in various fractions of its resin exudates through near-infrared spectroscopy (NIRS) coupled with partial least squares regression (PLSR). MATERIAL AND METHODS: The near-infrared (NIR) spectra were used to measure the AKBA standards and B. sacra samples at a wavelength range between 700 and 2500 nm in absorption mode. A PLSR model was built from the obtained spectral data using 70% of the AKBA working standard solutions (training set), ranging from 0.1 ppm to 100 ppm. The final PLSR showed a R2 value of 99% with a root mean square error of cross-validation (RMSECV) value of 0.39% and a R2 value of 99%. RESULTS: The results showed that a 50% CHCl3 /n-hexane sub-fraction has the highest concentration of AKBA (14.8%), followed by 55% CHCl3 /n-hexane (13.6%), and 40% CHCl3 /n-hexane (6.1%). CONCLUSION: As the results achieved with the proposed NIRS methodology are in close agreement to the results of AKBA analysis using HPLC, we suggest that our proposed NIRS method is a fast alternative and non-destructive method for the analysis of AKBA in different samples of B. sacra. Copyright © 2017 John Wiley & Sons, Ltd.

Application of NIR Spectroscopy Coupled with PLS Regression for Quantification of Total Polyphenol Contents from the Fruit and Aerial Parts of Citrullus colocynthis.

INTRODUCTION: Citrullus colocynthis (L.) Schrad is extensively used to treat diabetes, obesity, fever, cancer, amenorrhea, jaundice, leukemia, rheumatism, and respiratory diseases. Chemical studies have indicated the presence of several cucurbitacins, flavones, and other polyphenols in this plant. These phytochemical constituents are responsible for the interesting antioxidant and other biological activities of C. colocynthis. OBJECTIVE: In the present study, for the first time, near infrared (NIR) spectroscopy coupled with partial least square (PLS) regression analysis was used to quantify the polyphenolic phytochemicals of C. colocynthis. METHODOLOGY: The fruit and aerial parts of the C. colocynthis were extracted individually in methanol followed by fractionation in n-hexane, chloroform, ethyl acetate, n-butanol, and water. Near infrared (NIR) spectra were obtained in absorption mode in the wavelength range 700-2500 nm. The PLS regression model was then built from the obtained spectral data to quantify the total polyphenol contents in the selected plant samples. RESULTS: The PLS regression model obtained had a R2 value of 99% with a 0.98 correlationship value and a good prediction with a root mean square error of prediction (RMSEP) value of 1.89% and correlation of 0.98. These results were further confirmed through UV-vis spectroscopy and it is found that the ethyl acetate fraction has the maximum value for polyphenol contents (101.7 mg/100 g; NIR, 100.4 mg/100 g; UV-vis). CONCLUSIONS: The polyphenolic phytochemicals of the fruit and aerial parts of C. colocynthis have been quantified successfully by using multivariate analysis in a non-destructive, economical, precise, and highly sensitive method, which uses very simple sample preparation. Copyright © 2017 John Wiley & Sons, Ltd.

Microsphaerol and seimatorone: two new compounds isolated from the endophytic fungi, Microsphaeropsis sp. and Seimatosporium sp.

A new polychlorinated triphenyl diether named microsphaerol (1), has been isolated from the endophtic fungus Microsphaeropsis sp. An intensive phytochemical investigation of the endophytic fungus Seimatosporium sp., led to the isolation of a new naphthalene derivative named seimatorone (2) and eight known compounds, i.e., 1-(2,6-dihydroxyphenyl)-3-hydroxybutan-1-one (3), 1-(2,6-dihydroxyphenyl)butan-1-one (4), 1-(2-hydroxy-6-methoxyphenyl)butan-1-one (5), 5-hydroxy-2-methyl-4H-chromen-4-one (6), 2,3-dihydro-5-hydroxy-2-methyl-4H-chromen-4-one (7), 8-methoxynaphthalen-1-ol (8), nodulisporins A and B (9 and 10, resp.), and daldinol (11). The structures of 1 and 2 were elucidated by detailed spectroscopic analysis including (1) H- and (13) C-NMR, COSY, HMQC, HMBC, and HR-EI-MS, while the structures of the known compounds were deduced from comparison of their spectral data with those in the literature. Preliminary studies revealed that microsphaerol (1) showed good antibacterial activities against B. Megaterium and E. coli, and good antilagal and antifungal activities against C. fusca, M. violaceum, respectively. On the other hand, seimatorone (2) exhibited moderate antibacterial, antialgal, and antifungal activities.

Seimisochromenes A and B: two new dihydroisochromenes from the endophytic fungus, Seimatosporium sp.

Two new dihydroisochromenes, named seimisochromenes A and B (1 and 2), were isolated from an endophytic fungus, Seimatosporium sp. The structures of seimisochromenes A and B have been determined from 1D ((1)H and (13)C NMR spectra) and 2D (COSY, HMQC, HMBC, and NOESY) NMR experiments.

Muscle relaxant and antipyretic effects of pentacyclic triterpenes isolated from the roots of Diospyros lotus L.

The present article describes the muscle relaxant and antipyretic effects of pentacyclic triterpenes, oleanolic acid (OA), ursolic acid (UA) and betulinic acid (BA) isolated from roots of Diospyros lotus in animal models. The muscle relaxant effects of isolated pentacyclic triterpenes were determined by chimney and inclined plane tests. In the chimney test, pretreatment of pentacyclic triterpenes evoked significant dose dependent influence on muscle coordination. When administered intraperitoneally (i.p.) to mice at 10 mg/kg for 90 min, OA, UA, and BA exhibited muscle relaxant effects of 66.72 %, 60.21 %, and 50.77 %, respectively. Similarly, OA, UA, and BA (at 10 mg/kg) illustrated 65.74 %, 59.84 % and 51.40 % muscle relaxant effects in the inclined plane test. In the antipyretic test, significant amelioration was caused by pretreatment of all compounds in dose dependent manner. OA, UA, and BA (at 5 mg/kg) showed 39.32 %, 34.32 % and 29.99 % anti-hyperthermic effects, respectively 4 h post-treatment, while at 10 mg/kg, OA, UA, and BA exhibited 71.59 %, 60.99 % and 52.44 % impact, respectively. The muscle relaxant effect of benzodiazepines is well known for enhancement of GABA receptors. There may exist a similar mechanism for muscle relaxant effect of pentacyclic triterpenes. The in-silico predicted binding pattern of all the compounds reflects good affinity of compounds with GABAA receptor and COX-2. These results indicate that the muscle relaxant and antipyretic activities of these molecules can be further improved by structural optimization.

The genus Pluchea: phytochemistry, traditional uses, and biological activities.

In this review, literature data on phytochemical and biological investigations on the genus Pluchea are compiled. Pluchea is a genus of flowering plants in the Asteraceae family and comprises ca. 80 species distributed mainly in Northern and Southern America, Africa, Asia, and Australia. Sesquiterpenoids and flavonoids are the main constituents of this genus. Compounds isolated from plants of the Pluchea genus display a variety of biological properties, viz., anticancer, antileishmanial, immunosuppressive, antioxidant, anti-acetylcholinesterase, antimicrobial, trypanocidal, hepatoprotective, cytotoxic, larvicidal, anti-ulcer, anti-inflammatory, and antinociceptive activities.

Preparation and Characterization of Physically Activated Carbon and Its Energetic Application for All-Solid-State Supercapacitors: A Case Study.

Biomass-derived activated carbons have gained significant attention as electrode materials for supercapacitors (SCs) due to their renewability, low-cost, and ready availability. In this work, we have derived physically activated carbon from date seed biomass as symmetric electrodes and PVA/KOH has been used as a gel polymer electrolyte for all-solid-state SCs. Initially, the date seed biomass was carbonized at 600 °C (C-600) and then it was used to obtain physically activated carbon through CO2 activation at 850 °C (C-850). The SEM and TEM images of C-850 displayed its porous, flaky, and multilayer type morphologies. The fabricated electrodes from C-850 with PVA/KOH electrolytes showed the best electrochemical performances in SCs (Lu et al. Energy Environ. Sci., 2014, 7, 2160) application. Cyclic voltammetry was performed from 5 to 100 mV s-1, illustrating an electric double layer behavior. The C-850 electrode delivered a specific capacitance of 138.12 F g-1 at 5 mV s-1, whereas it retained 16 F g-1 capacitance at 100 mV s-1. Our assembled all-solid-state SCs exhibit an energy density of 9.6 Wh kg-1 with a power density of 87.86 W kg-1. The internal and charge transfer resistances of the assembled SCs were 0.54 and 17.86 Ω, respectively. These innovative findings provide a universal and KOH-free activation process for the synthesis of physically activated carbon for all solid-state SCs applications.

QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors.

This study presents a robust and integrated methodology that harnesses a range of computational techniques to facilitate the design and prediction of new inhibitors targeting the JAK3/STAT pathway. This methodology encompasses several strategies, including QSAR analysis, pharmacophore modeling, ADMET prediction, covalent docking, molecular dynamics (MD) simulations, and the calculation of binding free energies (MM/GBSA). An efficacious QSAR model was meticulously crafted through the employment of multiple linear regression (MLR). The initial MLR model underwent further refinement employing an artificial neural network (ANN) methodology aimed at minimizing predictive errors. Notably, both MLR and ANN exhibited commendable performance, showcasing R2 values of 0.89 and 0.95, respectively. The model's precision was assessed via leave-one-out cross-validation (CV) yielding a Q2 value of 0.65, supplemented by rigorous Y-randomization. , The pharmacophore model effectively differentiated between active and inactive drugs, identifying potential JAK3 inhibitors, and demonstrated validity with an ROC value of 0.86. The newly discovered and designed inhibitors exhibited high inhibitory potency, ranging from 6 to 8, as accurately predicted by the QSAR models. Comparative analysis with FDA-approved Tofacitinib revealed that the new compounds exhibited promising ADMET properties and strong covalent docking (CovDock) interactions. The stability of the new discovered and designed inhibitors within the JAK3 binding site was confirmed through 500 ns MD simulations, while MM/GBSA calculations supported their binding affinity. Additionally, a retrosynthetic study was conducted to facilitate the synthesis of these potential JAK3/STAT inhibitors. The overall integrated approach demonstrates the feasibility of designing novel JAK3/STAT inhibitors with robust efficacy and excellent ADMET characteristics that surpass Tofacitinib by a significant margin.Communicated by Ramaswamy H. Sarma.

Preparation of mixed-mode stationary phase for separation of peptides and proteins in high performance liquid chromatography.

Porous silica particles were prepared by sol-gel method with some modification to get wide-pore particles. These particles were derivatized with N-phenylmaleimide-methylvinylisocyanate (PMI) and styrene by reversible addition fragmentation chain transfer (RAFT) polymerization to prepare N-phenylmaleimide embedded polystyrene (PMP) stationary phases. Narrow bore stainless steel column (100 × 1.8 mm i.d) was packed by slurry packing method. The chromatographic performance of PMP column was evaluated for the separation of synthetic peptides mixture composed of five peptides (Gly-Tyr, Gly-Leu-Tyr, Gly-Gly-Tyr-Arg, Tyr-Ile-Gly-Ser-Arg, Leucine enkephalin) and tryptic digest of human serum albumin (HAS) respectively. Number of theoretical plates as high as 280,000 plates/m were obtained for peptides mixture at optimum elution condition. Separation performance of the developed column was compared with commercial Ascentis Express RP-Amide column and it was observed that separation performance of PMP column was better than commercial column in terms of separation efficiency and resolution.

Bioaccumulation of metals in human blood in industrially contaminated area.

Heavy metals were analyzed in different foods crops, milk, meat and blood samples collected from different age group subjects such as children (1-12 years), adolescent (12-18 years), adults (18-45 years) and old age (above 45 and 55 years for males and females, respectively) from polluted and relatively less polluted areas. The results revealed that the consumption of contaminated food crops, meat and milk have significantly increased the concentrations of selected metals in the human blood. Cu, Zn and Mn concentrations were significantly higher (p < 0.05) in the blood samples collected from the polluted area as compared to control area. Old people had accumulated high concentrations of metals as compared to the younger ones within the same area. Males accumulated higher concentrations of metals as compared to females.

Spectroscopic and Molecular Methods to Differentiate Gender in Immature Date Palm (Phoenix dactylifera L.).

Phoenix dactylifera (date palm) is a well-known nutritious and economically important fruit tree found in arid regions of the Middle East and North Africa. Being diploid, it has extremely high divergence in gender, where sex differentiation in immature date palms (Phoenix dactylifera L.) has remained an enigma in recent years. Herein, new robust infrared (near-infrared reflectance spectroscopy (NIRS) and Fourier transform infrared attenuated total reflectance (FTIR/ATR)) and nuclear magnetic resonance (NMR) spectroscopy methods coupled with extensive chemometric analysis were used to identify the sex differentiation in immature date palm leaves. NIRS/FTIR reflectance and 1H-NMR profiling suggested that the signals of monosaccharides (glucose and fructose) and/or disaccharides (maltose and sucrose) play key roles in sex differentiation. The three kinds of spectroscopic data were clearly differentiated among known and unknown male and female leaves via principal component and partial least square discriminant analyses. Furthermore, sex-specific genes and molecular markers obtained from the lower halves of LG12 chromosomes showed enhanced transcript accumulation of mPdIRDP52, mPdIRDP50, and PDK101 in females compared with in males. The phylogeny showed that the mPdIRD033, mPdIRD031, and mPdCIR032 markers formed distinctive clades with more than 70% similarity in gender differentiation. The three robust analyses provide an alternative tool to differentiate sex in date palm trees, which offers a solution to the long-standing challenge of dioecism and could enhance in situ tree propagation programs.

Determination of residues of pesticides, anabolic steroids, antibiotics, and antibacterial compounds in meat products in Oman by liquid chromatography/mass spectrometry and enzyme-linked immunosorbent assay.

BACKGROUND AND AIM: Meat is a rich source of many nutrients and plays a vital role in human life however, meat safety is one of the top priorities of great concern for consumers today. More than 90% of human exposure to harmful materials is due to consumption of contaminated meat products. This study was designed to compare four valid analytical methods for the determination of organochlorine pesticides 2,4 D (2,4-dichlorophenoxyacetic acid), dichlorodiphenyldichloroethylene/dichlorodiphenyltrichloroethane, alachlor, organophosphate, anabolic steroids (progesterone, testosterone, and estrogen), antibiotics (tetracycline, sulfonamides, gentamycin, and cephalexin), antibacterial compounds (Macrolide, ß-Lactam, Chloramphenicol, Sulphur drugs, and Gentamicin) residues in 135 beef, buffalo, and sheep meat samples (fresh, frozen meats, minced, and sausage samples) of local, regional, and international brands available in Omani markets. MATERIALS AND METHODS: Triplicate meat samples from each brand within each species were extracted with acetonitrile and purified with acetonitrile-saturated n-hexane to remove all impurities. To dry the sample after heating, the residue was passed across a Sep-Pak C18 cartridge for sample cleaning before gas chromatography (GC) (Brand GCMS-QP2010 Plus) coupled with different detectors, including a mass spectrometer or GC-electron capture detector (GC-ECD). Liquid chromatography/mass spectrometry (LC-MS) was also employed for the quantification of the residues in meat products. Enzyme-linked immunosorbent assay (ELISA) kits were employed to assess veterinary drug residues, anabolic steroids, and pesticides. The CHARM II instrument was employed to detect chloramphenicol, gentamicin, sulfa-drug, ß-lactam, and macrolide residues in meat and meat product samples. RESULTS: A thin-layer chromatographic (TLC) method should be considered as another method of choice to determine concentrations of veterinary drugs and anabolic steroids. The TLC results were validated by LC-MS. The three described methods permit the multi-residue analysis of anabolic steroid residue levels of 0.06-1.89 ppb in meat product samples. There were three violative residues of anabolic steroids in red meat products that were above the maximum residue limits (MRLs). Although, the levels of organochlorine pesticides and antibiotic concentrations in meat products were below the MRLs, the long-term consumption is considered a health hazard and will affect the wellbeing of consumers. CONCLUSION: The four techniques (GC, high-performance liquid chromatography, ELISA and CHARM II) provided results that were reliable and precise for the detection of chessssmical residues in meat and meat products.

Evaluation of the solubility of 11-keto-ß-boswellic acid and its histological effect on the diabetic mice liver using a novel technique.

BACKGROUND AND AIM: The literature is scant on the effect of 11-keto-ß-boswellic acid (KBA) on the liver of diabetes-induced mice. This study was designed to develop a rapid, sensitive, accurate, and inexpensive detection technique for evaluating the solubility of KBA obtained from the gum resin of Omani frankincense (Boswellia sacra) in the liver of streptozotocin-induced diabetic mice using Fourier transform infrared (FTIR) reflectance spectroscopy coupled with principal components analysis (PCA). It also aimed to investigate the effect of KBA on histological changes in the hepatocytes of diabetic mice. MATERIALS AND METHODS: Eighteen mice were assigned to the healthy control group, the diabetic control group, or the KBA-treated diabetic group. Liver tissue samples from all groups were scanned using an FTIR reflectance spectrophotometer in reflection mode. FTIR reflectance spectra were collected in the wavenumber range of 400-4000 cm-1 using an attenuated total reflectance apparatus. RESULTS: FTIR reflectance spectra were analyzed using PCA. The PCA score plot, which is an exploratory multivariate data set, revealed complete segregation among the three groups' liver samples based on changes in the variation of wavenumber position in the FTIR reflectance spectra, which indicated a clear effect of KBA solubility on treatments. Histological analysis showed an improvement in the liver tissues, with normal structures of hepatocytes exhibiting mild vacuolation in their cytoplasm. CONCLUSION: KBA improved the morphology of liver tissues in the diabetic mice and led to complete recovery of the damage observed in the diabetic control group. FTIR reflectance spectroscopy coupled with PCA could be deployed as a rapid, low-cost, and non-destructive detection method for evaluating treatment effects in diseased liver tissue based on the solubility of KBA.

2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock.

New-generation chemosensors desire small organic molecules that are easy to synthesise and cost-effective. As a new interdisciplinary area of research, the integration of these chemosensors into keypad locks or other advanced communication protocols is becoming increasingly popular. Our lab has developed new chemosensor probes that contain 2-nitro- (1-3) and 4-fluoro-cinnamaldehyde (4-6) and applied them to the anion recognition and sensing process. Probes 1-6 are colorimetric sensors for naked-eye detection of AcO-/CN-/F-, while probes 4-6 could differentiate between F- and AcO-/CN- anions in acetonitrile. Using the density functional theory (DFT), it was found that probes 1-6 acted as effective chemosensors. By using Probe 5 as a chemosensor, we explored colorimetric recognition of multiple anions in more detail. Probe 5 was tested in combination with a combinatorial approach to demonstrate pattern-generation capability and its ability to distinguish among chemical inputs based on concentration. After pattern discrimination using principal component analysis (PCA), we examined anion selectivity using DFT computation. In our study, probe 5 demonstrates excellent performance as a chemosensor and shows promise as a future molecular-level keypad lock system.

An Attempt Towards Lab And Clinical Combine Appraised, Including Future Concerns Regarding Dengue Infection.

BACKGROUND: Dengue infection is a deadly global pandemic due to its fatal nature, being emerged from mild stage to turn into more severe stages and consequently causing casualties. it upsurges various phases, namely subclinical infection, undifferentiated febrile fever, Dengue fever (DF) and devastating states which often ends to life, they are Dengue haemorrhagic fever (DHF) and Dengue shock syndrome (DSS). Dengue infection is a mosquito born disease which has engulfed many regions in general and tropical zone in particular, causing many casualties and has posed a threat to humanity, demanding strategies to resolve the global issue. It is reported that 50-200 million people fall prey to it globally by dint of its causative agents and imperative to mention that over proportional are the minor among the victims. Because of awful joint pain dengue fever is also named break bone fever. The common indicator in infected individuals is thrombocytopenia, coagulopathy and vasculopathy. Apart from supportive therapy, no aphoristic therapy has been introduced so far, however care may prove rescuer. Timely prognosis thwarts to enter it in deteriorating phase. METHODS: In the list of laboratory diagnosis virus serology and detection of Ribonucleic acid are primed. In general, there's no specific decisive diagnostic biomarker present through which accurate and prompt prognosis can possible during the entire patient presentation time, particularly in case of secondary dengue infection. Although, through the advancement and commercialization of point-care combined tests, capable of tracking disease markers present during various phases of infection (viral non-structural protein 1 and immunoglobulin M), such evaluation massively improved the treatment through lab-based. CONCLUSIONS: Despite such improvements, major hurdles persist in the clinical management of patients with dengue infection, particularly lack of dependable biomarkers that have an efficacious prognostic gauge to predict steady progress to severe disease. In the described review both clinical and laboratory diagnosis of dengue infection has been highlighted, including concern regarding future accessibility.

FT-NIRS Coupled with PLS Regression as a Complement to HPLC Routine Analysis of Caffeine in Tea Samples.

Daily consumption of caffeine in coffee, tea, chocolate, cocoa, and soft drinks has gained wide and plentiful public and scientific attention over the past few decades. The concentration of caffeine in vivo is a crucial indicator of some disorders-for example, kidney malfunction, heart disease, increase of blood pressure and alertness-and can cause some severe diseases including type 2 diabetes mellitus (DM), stroke risk, liver disease, and some cancers. In the present study, near-infrared spectroscopy (NIRS) coupled with partial least-squares regression (PLSR) was proposed as an alternative method for the quantification of caffeine in 25 commercially available tea samples consumed in Oman. This method is a fast, complementary technique to wet chemistry procedures as well as to high-performance liquid chromatography (HPLC) methods for the quantitative analysis of caffeine in tea samples because it is reagent-less and needs little or no pre-treatment of samples. In the current study, the partial least-squares (PLS) algorithm was built by using the near-infrared NIR spectra of caffeine standards prepared in tea samples scanned by a Frontier NIR spectrophotometer (L1280034) by PerkinElmer. Spectra were collected in the absorption mode in the wavenumber range of 10,000-4000 cm-1, using a 0.2 mm path length and CaF2 sealed cells with a resolution of 2 cm-1. The NIR results for the contents of caffeine in tea samples were also compared with results obtained by HPLC analysis. Both techniques provided good results for predicting the caffeine contents in commercially available tea samples. The results of the proposed study show that the suggested FT-NIRS coupled with PLS regression algorithun has a high potential to be routinely used for the quick and reproducible analysis of caffeine contents in tea samples. For the NIR method, the limit of quantification (LOQ) was estimated as 10 times the error of calibration (root mean square error of calibration (RMSECV)) of the model; thus, RMSEC was calculated as 0.03 ppm and the LOQ as 0.3 ppm.