Acid-base Balance Research Articles

Reliable and accurate prediction of basic pK_a values in nitrogen compounds: the pK_a shift in supramolecular systems as a case study

This article presents a quantitative structure–activity relationship (QSAR) approach for predicting the acid dissociation constant (pK_a) of nitrogenous compounds, including those within supramolecular complexes based on cucurbiturils. The model combines low-cost quantum mechanical calculations with QSAR methodology and linear regressions to achieve accurate predictions for a broad range of nitrogen-containing compounds. The model was developed using a diverse dataset of 130 nitrogenous compounds and exhibits excellent predictive performance, with a high coefficient of determination (R^2) of 0.9905, low standard error (s) of 0.3066, and high Fisher statistic (F) of 2142. The model outperforms existing methods, such as Chemaxon software and previous studies, in terms of accuracy and its ability to handle heterogeneous datasets. External validation on pharmaceutical ingredients, dyes, and supramolecular complexes based on cucurbiturils confirms the reliability of the model. To enhance usability, a script-like tool has been developed, providing a streamlined process for users to access the model. This study represents a significant advancement in pK_a prediction, offering valuable insights for drug design and supramolecular system optimization.Graphical

Soy peptides ameliorate the progression of chronic kidney disease in mice via inhibition of inflammation

For patients with chronic kidney disease (CKD), adequate protein intake is required to cope with proteinuria-induced protein loss, but excessive protein consumption may increase renal pressure and exacerbate kidney injury. In contrast to macromolecular proteins, peptides with high tissue permeability and biological activity can efficiently serve as protein sources without exerting glomerular pressure. To investigate the potential of peptides as nutritional intervention in CKD, we initially optimized CKD mouse model by treating with 75 mg/kg/day adenine for up to 21 days. Subsequently, we confirmed that peptides exhibited higher increase in survival rate of CKD mice compared to proteins, possibly due to their relatively high oligopeptide levels of 64.5%. Additionally, compared to positive control group, the soy peptides replacement feed significantly reduced serum urea nitrogen levels (15.4%, P < 0.05) and notably decreased the cross-sectional area of renal tubules (13.1%, P < 0.05) as observed through HE staining. The findings further indicated that soy peptides ameliorated kidney damage by inhibiting inflammatory factors TNF-α and IL-6 expression. Combined with peptides composition analysis, soy peptides were shown to aid in regulating the acid-base balance in mice with CKD. In summary, this study evidenced that soy peptides are viable protein source for nutritional intervention to ameliorate the progression of CKD.

Blood Gas Parameters and Acid–Base Balance during Extracorporeal Lung Support with Oxygenators: Semi-Empirical Evaluation

Membrane artificial lungs (oxygenators) are used in cardiopulmonary surgery as well as, in some cases, in severe lung disease to support the natural lung by means of ECMO (extracorporeal membrane oxygenation). The oxygen and carbon dioxide transfer rates of any oxygenator are usually assessed by considering several blood gas parameters, such as oxygen saturation, hemoglobin concentration, partial pressure of oxygen and carbon dioxide, bicarbonate concentration, and pH. Here, we report a set of semi-empirical equations that calculate such parameters directly from their partial pressures and assess the acid–base balance during ECMO. The implementation of this equation set permits the evaluation of any oxygenator, existing or prototypes in development, as well as the development of clinical decision-making tools for predicting the blood gas state and acid–base balance during surgical interventions and ECMO. The predicted results are then compared with experimental data obtained from in vitro gas exchange investigations with a commercial oxygenator using fresh porcine blood. The high correlation, R2&gt;0.95, between the predicted and the experimental data suggests a possibility of using such empirical equations in the simulation of gas transfer in a cardiopulmonary system with an oxygenator for any venous inlet blood gas data and also for estimating the acid–base balance during such therapy.

B-012 Validation of a Urine Ammonium Assay on Roche Cobas c502 Chemistry Analyzer

Abstract Background Urine ammonium (uNH4+) excretion is critical for the maintenance of acid-base balance and reduced uNH4+ excretion can cause retention of hydrogen ions resulting in metabolic acidosis in patients with chronic kidney disease (CKD). In addition, study found that declined urine ammonium excretion is an independent factor for predicting the worsening of kidney function. However, urine ammonium assay is not readily available on automated chemistry analyzers. We developed a protocol for the determination of urine ammonium levels using an ammonia assay for plasma samples on an automated chemistry analyzer. In this report, we present the urine ammonium protocol used in our laboratory and the validation of the urine ammonium assay. Methods All urine samples were diluted 100 times with deionized water and ammonium in the diluted samples was measured using the NH2L2 ammonia II assay on Roche cobas c502 chemistry analyzer. When a urine sample containing ammonium level less than 1.06 mmol/L, a 50-fold dilution was performed. Recovery was determined in six urine samples when 9 parts of the urine were mixed with one part of a standard 200 mmol/L ammonium solution (made with Ammonium Chloride from Thermo Scientific). Linearity was determined by serial dilutions of a sample containing 187 mmol/L ammonium. Limit of quantitation was determined using a 50-fold dilution protocol. The reference interval of 3–65 mmol/L was verified using 64 urine samples from volunteer donors and patient without CKD and metabolic acidosis. The stability was determined by testing two samples kept at room temperature for 0, 8, and 24 hour, respectively. The within-run precisions were determined by testing three urine samples 20 times in a run, and the between-run precisions were determined by testing three samples 2 times a day for 10 days, respectively. Results Recovery was 95.8% to 102.2% in six urine samples contained varying amount of ammonium ranged between 6.0 mmol/L to 22.2 mmol/L. Linearity was 0.5–99 mmol/L. Limit of quantification was 0.5 mmol/L. The reference interval of 3–65 mmol/L was verified. Urine ammonium was stable up to 24 h at room temperature. For within-run precision, the coefficient of variation (CV) was 1.51%, 0.49%, and 0.54% for samples containing 6.0 mmol/L, 27.7 mmol/L, and 75.7 mmol/L ammonium, respectively. For between-run precision, the CV was 2.54%, 5.98%, and 6.13% for samples containing 4.4 mmol/L, 27.9 mmol/L, and 55.1 mmol/L ammonium, respectively. Conclusion Urine ammonium levels can be determined using the NH2L2 ammonia II assay on Roche cobas c502 chemistry analyzer after manual dilution of urine samples 100 times with deionized water. The limit of quantitation is extended to 0.5 mmol/L when urine samples are diluted 50 times with deionized water.

Clinical Significance of Serum Creatinine, Urea Nitrogen and Uric Acid Levels in Patients with Chronic Renal Failure

Chronic renal failure (CRF) is a clinical syndrome characterized by chronic progressive renal parenchymal damage caused by various reasons, resulting in obvious atrophy of the kidney and inability to maintain basic functions. Metabolite retention, imbalance of water, electrolyte and acid-base balance, and systemic involvement of various systems are the main manifestations in clinic. Due to its complicated metabolic disorder, once it develops to the stage of renal failure or even the end stage of uremia, it is often more difficult to treat other renal diseases. Therefore, early detection, early diagnosis and early treatment of chronic renal failure are of great significance to improve the therapeutic effect of patients. In this project, 150 subjects were divided into chronic renal failure group (75 cases) and healthy group (75 cases). By analyzing the data of renal function indexes (blood creatinine, urea nitrogen, uric acid) of patients with chronic renal failure and healthy control group, the clinical significance of blood creatinine, urea nitrogen and uric acid level detection for chronic renal failure was discussed, and the importance of blood creatinine, urea nitrogen and uric acid monitoring for chronic renal failure was explained, providing scientific basis for timely prevention or delay of chronic renal failure. Biochemical tests were carried out on 150 serum samples from the combined healthy group of chronic renal failure. the values of uric acid, urea nitrogen and serum creatinine detected by the two groups were counted and treated with statistical methods. the results showed that the values of urea nitrogen, uric acid and serum creatinine in the chronic renal failure group were significantly higher than those in the healthy group, and the same indexes in the two groups were compared, P&lt;0.05. statistics showed that the difference of the same data between the two groups was significant. Serum uric acid, urea nitrogen and creatinine are easy to detect and the test results are relatively accurate. The results can be used for auxiliary diagnosis of patients with chronic renal failure and have clinical significance for diagnosis of patients with chronic renal failure.

Single-center experience in 127 adult patients, mono or dual artificial liver support therapy, in patients with acute liver failure.

Acute liver failure (ALF) is a serious condition characterized by sudden liver dysfunction, jaundice and hepatic encephalopathy. Its mortality rate of approximately 80% underscores the urgent need for effective treatments. Supportive extracorporeal therapies (SET), which temporarily support liver function and remove toxins, have shown promise in improving outcomes in acute liver failure (ALF). The aim of this study was to compare the outcomes of dual supportive extracorporeal therapy (SET) and mono supportive extracorporeal therapy in patients with acute liver failure. A total of 127 patients with acute liver failure were included in this retrospective, single-center study. Of these, 62 patients received dual supportive extracorporeal therapy and 65 patients received mono supportive extracorporeal therapy. Primary endpoints were survival without the need for liver transplantation and mortality. Secondary endpoints included resolution of encephalopathy and normalization of International Normalized Ratio (INR). In the dual supportive extracorporeal therapy group, 59.6% of patients survived without the need for liver transplantation, while 27.4% achieved recovery with liver transplantation. The mortality rate in this group was 12.9%. Significant regression of encephalopathy grade was observed in 87% of patients, and the 1 year mortality rate for liver transplant recipients was 10.7%. In the mono supportive extracorporeal therapy group, 61.5% of patients experienced a successful recovery without the need for liver transplantation, with a mortality rate of 29.2%. Significant improvement in the grade of encephalopathy was observed in 70.7% of patients. Both dual supportive extracorporeal therapy (CVVHDF and PE) and mono supportive extracorporeal therapy (PE) were associated with significant improvements in renal and hepatic biochemical parameters, blood ammonia levels, and neurological status in patients with acute liver failure associated with grade III-IV hepatic encephalopathy. In particular, dual support was associated with improved hemodynamic stability, lactic acidosis and acid-base balance. Survival in acute liver failure in our retrospective cohort using a protocolized approach to extracorporeal therapies is higher compared to previously published large ALF studies. This protocolized approach warrants further prospective studies.

Advantages of Multidimensional Biasing in Accelerated Dynamics: Application to the Calculation of the Acid pKa for Acetic Acid.

The use of accelerated sampling methods such as metadynamics has shown a significant advantage in calculations that involve infrequent events, which would otherwise require sampling a prohibitive number of configurations to determine the difference in free energies between two or more chemically distinct states such as in the calculation of acid dissociation constants Ka. In this case, the most common method is to bias the system via a single collective variable (CV) representing the coordination number of the proton donor group, which yields results in reasonable agreement with experiments. Here we study the deprotonation of acetic acid using the reactive force field ReaxFF and observe a significant dependence of Ka on the simulation box size when biasing only the coordination number CV, which is due to incomplete sampling of the deprotonated state for small simulation systems and inefficient sampling for larger ones. Incorporating a second CV representing the distance between the H3O+ cation and the acetate anion results in substantially more efficient sampling, both accelerating the dynamics and virtually eliminating the computational box size dependence.

Serum Phosphorus, Serum Bicarbonate, and Renal Function in Relation to Liver CYP1A2 Activity.

The liver plays an important role in normal metabolism and physiological functions such as acid-base balance; however, limited epidemiologic studies have investigated how the liver contributes toward acid-base balance using non-invasive biomarkers. We determined associations between serum biomarkers related to acid-base balance and renal function with liver CYP1A2 activity. We used data from 1381 participants of the 2009-2010 National Health and Nutrition Examination Survey (NHANES) with measurements of serum phosphorus, serum bicarbonate, caffeine intake, caffeine metabolites, and estimated glomerular filtration rate (eGFR). Liver CYP1A2 activity was estimated using urine caffeine metabolite indices, which were calculated as the ratio of one of the urine caffeine metabolites (i.e., paraxanthine and 1-methyluric acid) to caffeine intake. We analyzed associations in the whole data set and in different strata of hepatic steatosis index (HSI) based on different cut-points. We found that serum bicarbonate was positively associated with CYP1A2 activity in the whole data set when comparing persons with bicarbonate at Q4 to Q1 (β = 0.18, p = 0.10 for paraxanthine; β = 0.20, p = 0.02 for 1-methyluric acid). Furthermore, serum phosphorus was positively associated with CYP1A2 activity only in the stratum of 30 ≤ HSI < 36. Lastly, low eGFR was significantly associated with lower CYP1A2 activity measured with paraxanthine in the whole dataset and in all the strata with HSI < 42; when comparing eGFR < 60 to eGFR > 90, β estimates ranged from -0.41 to -1.38, p-values ranged from 0.0018 to 0.004. We observed an opposite trend in the highest stratum (HSI ≥ 42). Non-invasive measurements of serum bicarbonate, serum phosphorus, and eGFR have dynamic associations with CYP1A2 activity. These associations depend on the extent of liver damage and the caffeine metabolite used to assess CYP1A2 activity.

ACID-BASE PROPERTIES OF PHOSPHORYLATED CRUMB RUBBER

Phosphorylation of crumb rubber was carried out by the reaction of oxidative chlorophosphorylation and hydrolysis of the obtained modifier. The modified crumb rubber was studied by potentiometric titration using the method of various samples. The ionization constants of phosphorylated crumb rubber were calculated using the Henderson-Hasselbach equation

EFFECT OF MANNITOL ON ELECTROLYTES AND ITS RELATION WITH KIDNEY INJURY IN CARDIOPULMONARY BYPASS

The optimal composition of the priming solution used in cardiopulmonary bypass (CPB) during human cardiac surgery is still uncertain. Mannitol is a common component of CPB priming solutions, but its efficacy is debated. To clarify the effect of mannitol on CPB prime solutions, a prospective, randomized, double-blind trial was conducted on 40 patients with sound cardiac and renal functions who were undergoing coronary artery bypass grafting. The trial included two groups: one received Ringer's acetate-based prime (n = 20), and the other received a combination of Ringer's acetate and 200 mL mannitol as prime (n = 20). The study examined changes in renal-related parameters, electrolytes, osmolality, and acid-base balance. Interestingly, no significant differences in osmolality were observed between the Mannitol and Ringer's acetate groups. However, the Mannitol group showed a significant decrease in sodium levels from 138.7±2.8 mmol/L at the start of anesthesia to 133.9±2.6 mmol/L after the initiation of CPB (p &lt;0.001). Renal parameters remained consistent across groups, except for a temporary effect of mannitol on post-surgery urine output (p = 0.003). In conclusion, this study found no significant differences in osmolality between Ringer's acetate-based prime and Mannitol-based prime in individuals with healthy cardiac and renal function. However, the addition of mannitol to the prime resulted in a significant, albeit short-term, reduction in sodium levels. These findings contribute to the ongoing discourse on optimizing CPB prime solutions, especially in cardiac surgical procedures involving mannitol inclusion.

Synchronous Proton-Hydride Transfer by a Pyrazole-Functionalized Protic Mn(I) Complex in Catalytic Alcohol Dehydrogenative Coupling.

A series of Mn(I) complexes Mn(L1)(CO)3Br, Mn(L2)(CO)3Br, Mn(L1)(CO)3(OAc) and Mn(L3)(CO)3Br [L1 = 2-(5-tert-butyl-1H-pyrazol-3-yl)-1,8-naphthyridine, L2 = 2-(5-tert-butyl-1H-pyrazol-3-yl)pyridine, L3 = 2-(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)-1,8-naphthyridine] were synthesized and fully characterized. The acid-base equilibrium between the pyrazole and the pyrazolato forms of Mn(L1)(CO)3Br was studied by 1H NMR and UV-vis spectra. These complexes are screened as catalysts for acceptorless dehydrogenative coupling (ADC) of primary alcohols and aromatic diamines for the synthesis of benzimidazole and quinoline derivatives with the release of H2 and H2O as byproducts. The protic complex Mn(L1)(CO)3Br shows the highest catalytic activity for the synthesis of 2-substituted benzimidazole derivatives with broad substrate scope, whereas a related complex [Mn(L3)(CO)3Br], which is devoid of the proton responsive β-NH unit, shows significantly reduced catalytic efficiency validating the crucial role of the β-NH functionality for the alcohol dehydrogenation reactions. Control experiments, kinetic and deuterated studies, and density functional theory (DFT) calculations reveal a synchronous hydride-proton transfer by the metal-ligand construct in the alcohol dehydrogenation step.

Silibinin alleviates intestinal inflammation via inhibiting JNK signaling in Drosophila.

Inflammatory bowel diseases (IBDs) are characterized by chronic relapsing intestinal inflammation that causes digestive system dysfunction. For years, researchers have been working to find more effective and safer therapeutic strategies to treat these diseases. Silibinin (SIL), a flavonoid compound extracted from the seeds of milk thistle plants, possesses multiple biological activities and is traditionally applied to treat liver diseases. SIL is also widely used in the treatment of a variety of inflammatory diseases attributed to its excellent antioxidant and anti-inflammatory effects. However, the efficacy of SIL against IBDs and its mechanisms remain unclear. In this study, using Drosophila melanogaster as a model organism, we found that SIL can effectively relieve intestinal inflammation caused by dextran sulfate sodium (DSS). Our results suggested that SIL supplementation can inhibit the overproliferation of intestinal stem cells (ISCs) induced by DSS, protect intestinal barrier function, acid-base balance, and intestinal excretion function, reduce intestinal reactive oxygen species (ROS) levels and inflammatory stress, and extend the lifespan of Drosophila. Furthermore, our study demonstrated that SIL ameliorates intestinal inflammation via modulating the c-Jun N-terminal kinase (JNK) signaling pathway in Drosophila. Our research aims to provide new insight into the treatment of IBDs.

Many foods are more acid-forming than acid-alkaline formulas indicate.

Foods contain substances impacting the acid-base balance. The Western diet is often viewed as being overly acid due to its high-level of animal-based protein and low-level of vegetable intake. Meanwhile, with ageing the ability to excrete acid compounds is reduced as kidney function declines and so there is a risk of acid retention and subsequent interstitial acidosis. Two systems used for calculating the Dietary Acid Load (DAL): the potential acid load of foods (PRAL) and the net endogenous acid production (NEAP). This report outlines weaknesses in these formulas and concludes that dietitians and nutritionists lack the necessary tools to research the acid-base hypothesis. Additionally, the report emphasizes the importance of food selection in the ageing population. Background: Foods contain substances impacting the acid-base balance. The Western diet is often viewed as being overly acid due to its high-level of animal-based protein and low-level of vegetable intake. There are concerns that the disproportionate acid intake promotes low-grade metabolic acidosis in the interstitial fluid, interstitial acidosis, and may lead to chronic disease. Two formulas are used for calculating the DAL: the PRAL and the NEAP. Both PRAL and NEAP are based on levels of protein and minerals. Aim: To identify additional food constituents that impact DAL. Methods: Review of the literature concerning the acid-forming and alkaline-forming constituents of foods. Results: Five additional food constituents were identified as potentially having a meaningful impact on DAL. The oxidation of taurine and the metabolism of fructose and purines increase acidity, whereas organic acids increase alkalinity. Additionally, polyphenols affect the microbiota which break down uric acid excreted in the intestinal tract. Conclusions: Neither PRAL nor NEAP provides complete assessments of the impact of foods on DAL. These formulas could be improved by the inclusion of dietary amino acids rather than protein, taurine, purines, fructose, organic acids and polyphenols. Currently, dietitians and nutritionists lack the necessary tools both to research the acid-base hypothesis and recommend managed diets. Managed diets are of particular importance for the elderly because of their reduced kidney function which increases the risk of acid retention and subsequent interstitial acidosis.

DETERMINATION OF THE IONIZATION CONSTANT OF FAVIPIRAVIR API

One of the aspects of studying the physical and chemical properties of compounds is the establishment of their ionization constants. These indicators are extremely important from both a theoretical and a practical point of view. Theoretical analysis of proteolytic equilibria and potentiometric titration of an aqueous solution of an oral antiviral drug approved for the treatment of influenza in Japan, AFI favipiravir, were carried out in the paper. The presence of a hydroxy group in the third position of the pyrazine cycle in the molecule determines the ability of favipiravir to exhibit acid-base properties. According to acid-base titration, the ionization constant of Favipiravir API was determined: pKa = 5.05 ± 0.02. On the basis of the found pK value, the degree of formation of protolytic forms was calculated depending on the pH of the solution. It was established that favipiravir API in solutions exists in two protonated (non-ionized), tautomeric forms A1H and A2H and one deprotonated (ionized) form A-. Based on the calculations, the following conclusions can be drawn: - at a pH value of the solution from 0 to 3.5, approximately 100% of the substance will be in two protonated (non-ionized), tautomeric forms A1H and A2H; - at pH = 5, approximately 50% of the substance will be in two protonated (non-ionized), tautomeric forms, A1H and A2H; - at a pH value &gt; 6.5, approximately 100% of the substance will be in one deprotonated (ionized) form of A-. This is confirmed by the nature of the electronic absorption spectra of aqueous solutions of favipiravir. In the spectrum of favipiravir in a 0.1 M hydrochloric acid solution, there are two bands at the wavelengths of 322 nm and 365 nm, which correspond to the two tautomeric forms A1H and A2H. In the spectrum of favipiravir in 0.1 M sodium hydroxide solution, there is one band at a wavelength of 364 nm, which corresponds to one ionized form of A-. At the stage of pharmaceutical development, these data on the acid-base properties of the Favipiravir API can be used in the development of production technology, the creation of quality control methods and their validation, as well as in the study of the solubility of the API and the dissolution profiles of the finished medicinal product.

Interfacial and surface adsorption phenomenon in the dissolution behavior of 8-hydroxy quinoline

The solubilization and dissolution behavior of 8-hydroxyquinoline was studied in surfactant medium. Anionic surfactant - Sodium dodecyl sulphate (SDS), cationic surfactant - cetyltrimethylammonium bromide (CTAB), non-ionic surfactant - Triton X-100 were put to use while performing the work. Meaningful interaction of surfactant with cationic and anionic surfactants were only observed. In either of the surfactant medium, the solubility vs surfactant concentration profile has shown a maximum at around the concentration of the surfactant at which the micellization of the surfactant has begun i.e., cmc or critical micelle concentration was reached. In CTAB medium, the solubility of 8-hydroxyquinoline has shown double maxima, one of which was in the post-micellar region. The acid dissociation constant, binding constant of 8-hydroxyquinoline, Gibb’s free energy of solubilization and the partition coefficient (molar) between the aqueous and micellar aggregate phases were computed. Based on all the observations suitable explanations are extended. From the experimental results, the micelle-(8-HQ) binding constant, partition coefficient and free energy of solubilization was computed to supplement the assertions made.

Water, mineral, and blood acid-base balance in calves with naturally occurring diarrhea receiving two alternative oral rehydration solutions or a placebo

Quantifying the water and mineral losses in feces is essential to determine the optimal composition of oral rehydration solutions (ORS) for diarrheic animals. In a randomized complete block design, this study evaluated water, mineral, and blood acid-base balance of calves with naturally occurring diarrhea receiving ORS or a placebo. On d 0, 45 calves (age: 18 ± 3.2 d; mean ± SD) were selected based on the presence of visual signs of diarrhea, such as dirty tail or wet feces, along with clinical symptoms evaluated by measuring the skin turgor and the degree of enophthalmos. On d 1, calves were divided into blocks of 3 animals based on blood base excess (BE) measured at 0900 h, and within each block, calves were randomly assigned to 1 of 3 treatments (15 calves per treatment) including (1) a hypertonic ORS (HYPER; Na+ = 110 mmol/L; 370 mOsm/kg; strong ion difference [SID] = 60 mEq/L), (2) a hypotonic ORS with low Na+ (HYPO; Na+ = 77 mmol/L; 278 mOsm/kg; SID = 71 mEq/L), and (3) a placebo consisting of lukewarm water with 5 g/L of whey powder (CON). Milk replacer (MR) was fed through teat buckets twice daily at 0630 h and 1700 h in 2 equally sized meals of 2.5 L from d 1 to 3 and of 3.0 L on d 4 and 5. Treatments consisting of 2.0 L lukewarm solutions were administered between milk meals from d 1 to 3 at 1200 h and 2030 h through teat buckets. Refusals of MR and treatments were recorded daily, and blood samples were collected from the jugular vein once daily at arrival in the afternoon of d 0 and at 0900 h from d 1 to 5 after arrival. Urine and feces were collected quantitatively over a 48-h period from 1200 h on d 1 to 1200 h on d 3, and a representative sample of each 24-h period was stored. In addition, the volume of extracellular fluid was evaluated on d 2 by postprandial sampling over a 4-h period relative to the injection of sodium thiosulfate at 1300 h. Total daily fluid intake (MR, treatment, and water) from d 1 to 3 was greater in HYPER (LSM ± SEM; 8.9 ± 0.36 L/d) and HYPO (7.8 ± 0.34 L/d) than in CON (6.6 ± 0.34 L/d). This resulted in a greater water balance (water intake - fluid output in urine and feces) in calves receiving ORS (59.6 ± 6.28 g/kg BW per 24 h vs. 39.6 ± 6.08 g/kg BW per 24 h). Fecal Na+ losses were greater in HYPER than in the other treatments (81 ± 12.0 mg/kg BW per 24 h vs. 24 ± 11.8 mg/kg BW per 24 h). Blood pH was higher in HYPO (7.41 ± 0.016) than CON (7.35 ± 0.016) over the 5 monitoring days, whereas HYPER (7.37 ± 0.017) did not differ with other treatments. In this experimental model, diarrheic calves were likely unable to absorb the high Na+ load from HYPER, resulting in greater Na+ losses in feces, which might have impaired the alkalinizing capacity of HYPER. In contrast, HYPO significantly sustained blood acid-base balance compared with CON, whereas HYPER did not. This suggests that low tonicity ORS with a high SID are more suitable for diarrheic calves.

Unveiling the antioxidant potential of newly designed phenylethylamine derivatives through computational chemistry: Significance of acid dissociation constants

We have calculated the pKa and the primary antioxidant capacity of the six possible designed isomers of phenylethylamine substituted with a catechol and a carboxylic group. The reaction of these phenylethylamine designed derivatives (Phdd) with a hydroperoxyl radical (•OOH) was studied in both lipid and aqueous environments. The Gaussian 09 computer program was used within the Density Functional Theory, with the M05-2X functional, the 6–311 + G(d,p) basis set, and the SMD continuous solvent model, to perform the necessary thermodynamic and kinetic calculations. The entire study includes the determination of the Phdd pKa values, their •OOH reaction mechanisms, as well as the relative importance of the protonated and deprotonated forms of Phdd at physiological pH in aqueous solution. Compounds Ph178, Ph179 and Ph182 are found to be excellent primary antioxidants against •OOH in water at physiological pH. In lipid medium Ph178 and Ph182, could inhibit the damage caused by the hydroperoxyl radical.

Atomic-scale understanding of Se(IV) surface complexation on gibbsite: Insights from first-principles molecular dynamics

Reactions of elements at minerals-water interface are critical for their environmental fate in aquatic environment. Aiming at a mechanistic understanding of Se(IV) interaction with metal hydroxide, we carried out first-principles molecular dynamics (FPMD) simulations to quantitatively explore the microscopic structural characteristics and thermodynamic properties of Se(IV) complexation on different surfaces of gibbsite (Al(OH)3). The complexing structures in different ways of HSeO3− adsorbed on basal and edge surfaces are characterized in detail. On basal surface, outer-sphere complexation of HSeO3− through hydrogen bonding and ternary inner-sphere complexation by cation bridging are formed. On edge surface, HSeO3− can be complexed as monodentate, mononuclear bidentate and binuclear bidentate inner-sphere ways onto different binding sites, and the complexing bond lengths agree well with available data by spectroscopic experiments. Desorption free energies indicate that inner-sphere edge complexes are favorable and spontaneous, and the binuclear bidentate complex on (010) edge is the most favored. The calculated acidity constants (pKa) of edge complexes indicate that these HSeO3− complexes can get deprotonated at ambient conditions. Accordingly, reaction pathways of the ligand exchange and thermodynamic stabilities of the different inner-sphere complexes are clarified. Consequently, the crystal facet- and pH-dependent complexation reaction mechanism of Se(IV) is disclosed based on the acquired surface reactive sites, geometric structures and coordination characteristics, electron transfer and bonding analysis, and thermodynamics, which is beneficial to inspiring an improved understanding of the aqueous environmental processes of inorganic contaminants.

Development of a Cloud-Based Image Processing Health Checkup System for Multi-Item Urine Analysis.

With the busy pace of modern life, an increasing number of people are afflicted by lifestyle diseases. Going directly to the hospital for medical checks is not only time-consuming but also costly. Fortunately, the emergence of rapid tests has alleviated this burden. Accurately interpreting test results is extremely important; misinterpreting the results of rapid tests could lead to delayed medical treatment. Given that URS-10 serve as a rapid test capable of detecting 10 distinct parameters in urine samples, the results of assessing these parameters can offer insights into the subject's physiological condition. These parameters encompass aspects such as metabolism, renal function, diabetes, urinary tract disorders, hemolytic diseases, and acid-base balance, among others. Although the operational procedure is straightforward, the variegated color changes exhibited in the outcomes of individual parameters render it challenging for lay users to deduce causal factors solely from color variations. Moreover, potential misinterpretations could arise due to visual discrepancies. In this study, we successfully developed a cloud-based health checkup system that can be used in an indoor environment. The system is used by placing a URS-10 test strip on a colorimetric board developed for this study, then using a smartphone application to take images which are uploaded to a server for cloud computing. Finally, the interpretation results are stored in the cloud and sent back to the smartphone to be checked by the user. Furthermore, to confirm whether the color calibration technology can eliminate color differences between different cameras, and also whether the colorimetric board and the urine test strips can perform color comparisons correctly in different light intensity environments, indoor environments that could simulate a specific light intensity were established for testing purposes. When comparing the experimental results to real test strips, only two groups failed to reach an identification success rate of 100%, and in both of these cases the success rate reached 95%. The experimental results confirmed that the system developed in this study was able to eliminate color differences between camera devices and could be used without special technical requirements or training.

Effect of mineral feed additive on productivity of broiler chickens

Mineral elements play an essential role in the metabolic processes carried out in the animal body at the cellular level. They support homeostasis, acid-base balance, and osmotic pressure. Lack of mineral elements leads to disturbances in metabolic metabolism, reduced productivity, and increased morbidity in poultry. Therefore, the research aimed to establish the effect of selenium-containing feed additives on broiler chickens' live weight, gains, feed consumption, slaughter, and hematological indicators. Selenium – exchanges proteins, fats, and carbohydrates to regulate enzymatic and redox reactions. The introduction of selenium into animals' rations contributes to the normalization of metabolism, preventing the accumulation of toxic oxidation products and damage to the cell membrane. The experiment lasted 42 days. Two groups of Ross-308 cross-broiler chickens, 20 heads each, were selected for the experiment. In addition to compound feed, the second experimental group used a mineral feed additive at the rate of 100 g per 1 ton of compound feed. When broiler chickens were fed a mineral feed additive, live weight increased by 4.9 %, average daily weight gain by 4.8 %, and absolute weight gain by 5.0 %, relative to control counterparts. It was established that using a mineral feed additive in feeding broiler chickens of the 2nd group, the consumption of feed per 1 kg of growth decreased by 9.0 %, compared to control analogs. It was found that the pre-slaughter live weight of broiler chickens of the 2nd group increased by 5.0 %, the weight of non-carcass carcass by 5.6 %, half-carcass by 5.5 %, and carcass weight by 6.2 %, compared to the control value. In addition, under the influence of the studied feed additive, the mass of the pectoral muscles in broilers of the 2nd group increases by 16.0 % (Р ≤ 0.05) and thigh muscles by 36.0 % (Р ≤ 0.001) relative to control indicators. It was found that in the broilers of the 2nd group, under the influence of the additive, the slaughter yield of the thigh muscles increased by 29.4 % (Р ≤ 0.05) compared to the control group. It was established that under the action of the mineral supplement, the level of hemoglobin in broiler chickens of the 2nd group increased by 5.3 % (Р ≤ 0.05) relative to the control value.