Crystal-Structure Matches in Solid-Solid Phase Transitions.

The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully exploits the translational and rotational symmetries and is independent of the choice of supercells. This is enabled by the use of the Hermite normal form, an analog of reduced echelon form for integer matrices. With its help, exhausting all CSMs is made possible, which goes beyond the conventional optimization schemes. In an example study of the martensitic transformation of steel, our enumeration algorithm finds many candidate CSMs with lower strains than known mechanisms. Two long-sought CSMs accounting for the most commonly observed Kurdjumov-Sachs orientation relationship and the Nishiyama-Wassermann orientation relationship are unveiled. Given the comprehensiveness and efficiency, our enumeration scheme provide a promising strategy for solid-solid phase transition mechanism research.

Semiclassical Vibrational Spectroscopy of Real Molecular Systems by Means of Cross-Correlation Filter Diagonalization.

We applied the harmonic inversion technique to extract vibrational eigenvalues from the semiclassical initial value representation (SC-IVR) propagator of molecular systems described by explicit potential surfaces. The cross-correlation filter-diagonalization (CCFD) method is used for the inversion problem instead of the Fourier transformation, which allows much shorter propagation time and is thus capable of avoiding numerical divergence issues while getting rid of approximations like the separable one to the pre-exponential factor. We also used the "Divide-and-Conquer" technique to control the total dimensions under consideration, which helps to further enhance the numerical behavior of SC-IVR calculations and the stability of harmonic inversion methods. The technique is tested on small molecules and water trimer to justify its applicability and reliability. Results show that the CCFD method can effectively extract the vibrational eigenvalues from short trajectories and reproduce the original spectra conventionally obtained from long-time ones, with no loss on accuracy while the numerical behavior is much better. This work demonstrates the possibility to apply the combined method of CCFD and SC-IVR to real molecular potential surfaces, which might be a new way to overcome the numerical instabilities caused by the increase of dimensions.

Accurate calculation of tunneling splittings in water clusters using path-integral based methods.

Tunneling splittings observed in molecular rovibrational spectra are significant evidence for tunneling motion of hydrogen nuclei in water clusters. Accurate calculations of the splitting sizes from first principles require a combination of high-quality inter-atomic interactions and rigorous methods to treat the nuclei with quantum mechanics. Many theoretical efforts have been made in recent decades. This Perspective focuses on two path-integral based tunneling splitting methods whose computational cost scales well with the system size, namely, the ring-polymer instanton method and the path-integral molecular dynamics (PIMD) method. From a simple derivation, we show that the former is a semiclassical approximation to the latter, despite that the two methods are derived very differently. Currently, the PIMD method is considered to be an ideal route to rigorously compute the ground-state tunneling splitting, while the instanton method sacrifices some accuracy for a significantly smaller computational cost. An application scenario of such a quantitatively rigorous calculation is to test and calibrate the potential energy surfaces of molecular systems by spectroscopic accuracy. Recent progress in water clusters is reviewed, and the current challenges are discussed.

Torsional Tunneling Splitting in a Water Trimer.

Using a full-dimensional quantum method for nuclei and a new first-principles water potential, we show that the torsional tunneling splitting in a water trimer can be reproduced with accuracy up to ∼1 cm-1. We quantify the coupling constants of the nuclear quantum states between nonadjacent wells and show that they are the main reason for shifting the quartet-split levels in spectra from a 1:2:1 spacing. This demonstrates the limitation of treatments using simplified models such as the Hückel model and emphasizes the nonlocal nature of the quantum interactions in this system. With such an ab initio endeavor, we examine the quality of the water potential developed and provide a rigorous scheme to decipher the experimental spectra with unprecedented accuracy, which is applicable to more general systems.

A Standardized Step-by-Step Approach for the Diagnosis and Treatment of Sepsis.

Sepsis is the major culprit of death among critically ill patients who are hospitalized in intensive care units (ICUs). Although sepsis-related mortality is steadily declining year-by-year due to the continuous understanding of the pathophysiological mechanism on sepsis and improvement of the bundle treatment, sepsis-associated hospitalization is rising worldwide. Surviving Sepsis Campaign (SSC) guidelines are continuously updating, while their content is extremely complex and comprehensive for a precisely implementation in clinical practice. As a consequence, a standardized step-by-step approach for the diagnosis and treatment of sepsis is particularly important. In the present study, we proposed a standardized step-by-step approach for the diagnosis and treatment of sepsis using our daily clinical experience and the latest researches, which is close to clinical practice and is easy to implement. The proposed approach may assist clinicians to more effectively diagnose and treat septic patients and avoid the emergence of adverse clinical outcomes.

Determination of concerted or stepwise mechanism of hydrogen tunneling from isotope effects: Departure between experiment and theory.

Isotope substitution is an important experimental technique that offers deep insight into reaction mechanisms, as the measured kinetic isotope effects (KIEs) can be directly compared with theory. For multiple proton transfer processes, there are two types of mechanisms: stepwise transfer and concerted transfer. The Bell-Limbach model provides a simple theory to determine whether the proton transfer mechanism is stepwise or concerted from KIEs. Recent scanning tunneling microscopy (STM) experiments have studied the proton switching process in water tetramers on NaCl(001). Theoretical studies predict that this process occurs via a concerted mechanism; however, the experimental KIEs resemble the Bell-Limbach model for stepwise tunneling, raising questions on the underlying mechanism or the validity of the model. We study this system using ab initio instanton theory, and in addition to thermal rates, we also considered microcanonical rates, as well as tunneling splittings. The instanton theory predicts a concerted mechanism, and the KIEs for tunneling rates (both thermal and microcanonical) upon deuteration are consistent with the Bell-Limbach model for concerted tunneling but could not explain the experiments. For tunneling splittings, partial and full deuteration change the size of it in a similar fashion to how they change the rates. We further examined the Bell-Limbach model in another system, porphycene, which has both stepwise and concerted tunneling pathways. The KIEs predicted by instanton theory are again consistent with the Bell-Limbach model. This study highlights differences between KIEs in stepwise and concerted tunneling and the discrepancy between theory and recent STM experiments. New theory/experiments are desired to settle this problem.

Binary and ternary toxicological interactions of clothianidin and eight commonly used pesticides on honey bees (Apis mellifera).

Although many toxicological evaluations have been conducted for honey bees (Apis mellifera), most of these studies have only focused on the effects of individual chemicals. However, honey bees are usually exposed to pesticide mixtures under field conditions. In this study, we examined the effects of individual pesticides and mixtures of clothianidin (CLO) with eight other pesticides [carbaryl (CAR), thiodicarb (THI), chlorpyrifos (CHL), beta-cyfluthrin (BCY), gamma-cyhalothrin (GCY), tetraconazole (TET), spinosad (SPI) and indoxacarb (IND)] on honey bees using a feeding method. Toxicity tests of a 4-day exposure to individual pesticides revealed that CLO had the highest toxicity to A. mellifera, with an LC50 value of 0.24 µg a.i. mL-1, followed by IND and CHL with LC50 values of 3.40 and 3.56 µg a.i. mL-1, respectively. SPI and CAR had relatively low toxicities, with LC50 values of 7.19 and 8.42 µg a.i. mL-1, respectively. In contrast, TET exhibited the least toxicity, with an LC50 value of 258.7 µg a.i. mL-1. Most binary mixtures of CLO with other pesticides exerted additive and antagonistic effects. However, all the ternary mixtures containing CLO and TET (except for CLO+TET+THD) elicited synergistic responses to bees. Either increased numbers of components in the mixture or/and a unique mode of action appeared to be responsible for the higher toxicity of mixtures. Our findings emphasized the need for risk assessment of pesticide mixtures rather than the individual chemicals. Our data also provided information that might help growers avoid increased toxicity and unnecessary injury to pollinators.

Pseudogene MSTO2P enhances hypoxia-induced osteosarcoma malignancy by upregulating PD-L1.

Hypoxia has been shown to be related to osteosarcoma development and progression. Pseudogene MSTO2P was reported to be dysregulated in hepatocellular carcinoma and lung cancer. However, the mechanism by which MSTO2P-modulated osteosarcoma remains unclear. MSTO2P and PD-L1 expression levels were examined by RT-qPCR and westernblot. Tumor cell invasion was determined by tranwell assay. EMT process was probed by determining E-cadherin and Vimentin levels. Soft agar assay was used to examine anchorage-independent growth of osteosarcoma cells. In vivo tumor growth was measured by xenografting tumor experiment. Hypoxia treatment promoted cell growth, invasion and EMT of osteosarcoma cells. MSTO2P knockdown led to attenuated cell growth, invasion and EMT of osteosarcoma cells under hypoxia condition. More interestingly, our data revealed that MSTO2P was positively associated with tumor growth in immunodeficient mice and human clinical tissues. PD-L1 was shown to act as a key effector for MSTO2P-regulated osteosarcoma progression under hypoxia condition. In conclusion, we unravel a novel mechanism for explaining MSTO2P-involved osteosarcoma progression under hypoxia condition, which will facilitate development of potential diagnostic and therapeutical strategies for osteosarcoma.

Interaction patterns and combined toxic effects of acetamiprid in combination with seven pesticides on honey bee (Apis mellifera L.).

The neonicotinoid insecticide acetamiprid (ACT) and seven pesticides [abamectin (ABA), emamectin benzoate (EMB), dicrotophos (DIC), bifenthrin (BIF), cypermethrin (CYP), lambda-cyhalothrin (LCY) and tetraconazole (TET)] are widely applied agrochemicals worldwide. Since most previous studies on these pesticides are performed merely based on toxicity tests with individual active ingredients, only finite knowledge is available on the mixture toxicities of these formulated compounds to crop pollinators. In this study, we examined their toxicities of binary, ternary, quaternary, quinquenary, senary, septenary and octonary mixtures to honey bee (Apis mellifera L.) with feeding toxicity test. Results showed that EMB and ABA had the highest toxicities to A. mellifera with LC50 values of 0.033 (0.028-0.038) and 0.047 (0.039-0.056) µg a. i. mL-1 after exposure for 7 days, respectively, followed by DIC with an LC50 value of 1.22 (1.01-1.41) µg a. i. mL-1. In contrast, relatively low toxicities were found from pyrethroid insecticides, ACT, and TET with their LC50 values ranged from 44.76 (38.75-50.89) to 251.7 (198.4-297.3) µg a. i. mL-1. Most of pesticide mixtures containing ACT and TET elicited synergistic interactions to honey bees. Besides, four pesticide mixtures of ACT + BIF, ACT + BIF + CYP, ACT + BIF + LCY and ACT + CYP + DIC + EMB also displayed synergistic effects. Among 98 tested binary to octonary mixtures of ACT in combination with seven pesticides, 44.90% of combinations exhibited synergistic effects on honey bees. Considering ACT was permitted to use on flowering crops, more attention should be paid to its application in the fields due to the synergistic effects of ACT in combination with other pesticides on A. mellifera under laboratory conditions.

Comparisons of Transcriptional Profiles of Gut Genes between Cry1Ab-Resistant and Susceptible Strains of Ostrinia nubilalis Revealed Genes Possibly Related to the Adaptation of Resistant Larvae to Transgenic Cry1Ab Corn.

A microarray developed on the basis of 2895 unique transcripts from larval gut was used to compare gut gene expression profiles between a laboratory-selected Cry1Ab-resistant (R) strain and its isoline susceptible (S) strain of the European corn borer (Ostrinia nubilalis) after the larvae were fed the leaves of transgenic corn (MON810) expressing Cry1Ab or its non-transgenic isoline for 6 h. We revealed 398 gut genes differentially expressed (i.e., either up- or down-regulated genes with expression ratio ≥2.0) in S-strain, but only 264 gut genes differentially expressed in R-strain after being fed transgenic corn leaves. Although the percentages of down-regulated genes among the total number of differentially expressed genes (50% in S-strain and 45% in R-strain) were similar between the R- and S-strains, the expression ratios of down-regulated genes were much higher in S-strain than in R-strain. We revealed that 17 and 9 significantly up- or down-regulated gut genes from S and R-strain, respectively, including serine proteases and aminopeptidases. These genes may be associated with Cry1Ab toxicity by degradation, binding, and cellular defense. Overall, our study suggests enhanced adaptation of Cry1Ab-resistant larvae on transgenic Cry1Ab corn as revealed by lower number and lower ratios of differentially expressed genes in R-strain than in S-strain of O. nubilalis.

Identification of Genes Potentially Responsible for extra-Oral Digestion and Overcoming Plant Defense from Salivary Glands of the Tarnished Plant Bug (Hemiptera: Miridae) Using cDNA Sequencing.

Saliva is known to play a crucial role in tarnished plant bug (TPB, Lygus lineolaris [Palisot de Beauvois]) feeding. By facilitating the piercing, the enzyme-rich saliva may be used for extra-oral digestion and for overcoming plant defense before the plant fluids are ingested by TPBs. To identify salivary gland genes, mRNA was extracted from salivary glands and cDNA library clones were sequenced. A de novo-assembling of 7,000 Sanger sequences revealed 666 high-quality unique cDNAs with an average size of 624 bp, in which the identities of 347 cDNAs were determined using Blast2GO. Kyoto Encyclopedia of Genes and Genomes analysis indicated that these genes participate in eighteen metabolic pathways. Identifications of large number of enzyme genes in TPB salivary glands evidenced functions for extra-oral digestion and feeding damage mechanism, including 45 polygalacturonase, two α- amylase, one glucosidase, one glycan enzyme, one aminopeptidase, four lipase, and many serine protease cDNAs. The presence of multiple transcripts, multigene members, and high abundance of cell wall degradation enzymes (polygalacturonases) indicated that the enzyme-rich saliva may cause damage to plants by breaking down plant cell walls to make nutrients available for feeding. We also identified genes potentially involved in insect adaptation and detoxifying xenobiotics that may allow insects to overcome plant defense responses, including four glutathione S-transferases, three esterases, one cytochrome P450, and several serine proteases. The gene profiles of TPB salivary glands revealed in this study provides a foundation for further understanding and potential development of novel enzymatic inhibitors, or other RNAi approaches that may interrupt or minimize TPB feeding damage.

Evidence of multiple/cross resistance to Bt and organophosphate insecticides in Puerto Rico population of the fall armyworm, Spodoptera frugiperda.

Fall armyworm (FAW) is a damaging pest of many economic crops. Long-term use of chemical control prompted resistance development to many insecticide classes. Many populations were found to be significantly less susceptible to major Bt toxins expressed in transgenic crops. In this study, a FAW strain collected from Puerto Rico (PR) with 7717-fold Cry1F-resistance was examined to determine if it had also developed multiple/cross resistance to non-Bt insecticides. Dose response assays showed that the PR strain developed 19-fold resistance to acephate. Besides having a slightly smaller larval body weight and length, PR also evolved a deep (2.8%) molecular divergence in mitochondrial oxidase subunit II. Further examination of enzyme activities in the midgut of PR larvae exhibited substantial decreases of alkaline phosphatase (ALP), aminopeptidase (APN), 1-NA- and 2-NA-specific esterase, trypsin, and chymotrypsin activities, and significant increases of PNPA-specific esterase and glutathione S-transferase (GST) activities. When enzyme preparations from the whole larval body were examined, all three esterase, GST, trypsin, and chymotrypsin activities were significantly elevated in the PR strain, while ALP and APN activities were not significantly different from those of susceptible strain. Data indicated that multiple/cross resistances may have developed in the PR strain to both Bt toxins and conventional insecticides. Consistently reduced ALP provided evidence to support an ALP-mediated Bt resistance mechanism. Esterases and GSTs may be associated with acephate resistance through elevated metabolic detoxification. Further studies are needed to clarify whether and how esterases, GSTs, and other enzymes (such as P450s) are involved in cross resistance development to Bt and other insecticide classes.

Spray Toxicity and Risk Potential of 42 Commonly Used Formulations of Row Crop Pesticides to Adult Honey Bees (Hymenoptera: Apidae).

To combat an increasing abundance of sucking insect pests, >40 pesticides are currently recommended and frequently used as foliar sprays on row crops, especially cotton. Foraging honey bees may be killed when they are directly exposed to foliar sprays, or they may take contaminated pollen back to hives that maybe toxic to other adult bees and larvae. To assess acute toxicity against the honey bee, we used a modified spray tower to simulate field spray conditions to include direct whole-body exposure, inhalation, and continuing tarsal contact and oral licking after a field spray. A total of 42 formulated pesticides, including one herbicide and one fungicide, were assayed for acute spray toxicity to 4-6-d-old workers. Results showed significantly variable toxicities among pesticides, with LC50s ranging from 25 to thousands of mg/liter. Further risk assessment using the field application concentration to LC1 or LC99 ratios revealed the risk potential of the 42 pesticides. Three pesticides killed less than 1% of the worker bees, including the herbicide, a miticide, and a neonicotinoid. Twenty-six insecticides killed more than 99% of the bees, including commonly used organophosphates and neonicotinoids. The remainder of the 13 chemicals killed from 1-99% of the bees at field application rates. This study reveals a realistic acute toxicity of 42 commonly used foliar pesticides. The information is valuable for guiding insecticide selection to minimize direct killing of foraging honey bees, while maintaining effective control of field crop pests.

Effectiveness and residual activity of four common insecticides used in the Mississippi Delta to control tarnished plant bugs in cotton.

The tarnished plant bug, (TPB) Lygus lineolaris Palisot de Beauvois (Hemiptera: Miridae) is a key pest of cotton in the midsouth region and some areas of the eastern United States. Its control methods have been solely based on chemical insecticides which has contributed to insecticidal resistance and shortened residual periods for control of this insect pest. This study was conducted over a two-year period and examined the efficacy and residual effect of four commercial insecticides including lambda-cyhalothrin (pyrethroid), acephate (organophosphate), imidacloprid (neonicotinoid), and sulfoxaflor (sulfoxamine). The effectiveness and residual effects of these insecticides were determined by application on cotton field plots on four different dates during each season using three different concentrations (high: highest labeled commercial dose (CD), medium: 1/10 of the CD, low: 1/100 of the CD) on field cotton plots. Four groups of cotton leaves were randomly pulled from each treated plot and control 0-, 2-, 4-, 7-, and 9-days post treatment (DPT) and exposed to a lab colony of TPB adults. One extra leaf sample/ plot/ spray /DPT interval (0-2-4-7-9-11) during 2016 was randomly collected from the high concentration plots and sent to Mississippi State Chemical Laboratory for residual analysis. Mortality of TPB adults was greatest for those placed on leaves sprayed with the organophosphate insecticide with mortalities (%) of 81.7±23.4 and 63.3±28.8 (SE) 1-day after exposure (DAE) on leaves 0-DPT with the high concentration for 2016 and 2017, respectively, reaching 94.5±9.5 and 95.4±7.6 6-DAE each year. Mortality to all insecticides continued until 9 and 4-DPT for high and medium concentrations, respectively. However, organophosphate (39.4±28.6) and pyrethroid (24.4±9.9) exhibited higher mortality than sulfoxamine (10.6±6.6) and the neonicotinoid (4.0±1.5) 7-DAE on 9-DPT leaves with the high concentration. Based on our results using the current assay procedure, TPB adults were significantly more susceptible to contact than systemic insecticides and due to its residual effect, organophosphate could kill over 80% of the TPB population 7-DPT.

Co-exposure ochratoxin A and triadimefon influenced the hepatic glucolipid metabolism and intestinal micro-environment in mice.

Ochratoxin A (OTA) is a mycotoxin, and triadimefon (TDF) is a triazole fungicide. These compounds are prevalent in the environment, and their residues have been detected in crops. However, the precise health risks associated with mycotoxins and fungicides are not fully elucidated. In this work, five-week-old mice were gavage with OTA (0.3 and 1.5 mg/kg/day), TDF (10 and 50 mg/kg/day), and OTA + TDF (0.3 + 10 and 1.5 + 50 mg/kg/day) for 28 days. Exposure to OTA, TDF, and OTA + TDF led to significant alterations in liver total cholesterol (TC), triglyceride (TG), and glucose (GLU) levels, as well as in genes associated with glycolipid metabolism in mice. Reduced acylcarnitine levels in serum indicated that OTA, TDF, and co-exposure inhibited fatty acid (FA) ß-oxidation. Furthermore, OTA and TDF disrupted the integrality of the gut barrier function and altered the structure of the intestinal microbiota. These findings suggested that OTA, TDF, and their co-exposure might disrupt the intestinal barrier, alter the structure of the microbiota, and subsequently inhibit FA ß-oxidation, indicating the interference of OTA and TDF with glycolipid-related intestinal barrier dysfunction. Moreover, our data revealed a toxic additive effect between OTA and TDF, providing a foundation for assessing the combined toxicity risk of mycotoxins and fungicides.

Insecticide Susceptibilities and Enzyme Activities of Four Stink Bug Populations in Mississippi, USA.

In Mississippi, the Pentatomidae complex infesting soybean is primarily composed of Euschistus servus, Nezara viridula, Chinavia hilaris, and Piezodorus guildinii. This study employed spray bioassays to evaluate the susceptibilities of these stink bugs to seven commonly used formulated insecticides: oxamyl, acephate, bifenthrin, λ-cyhalothrin, imidacloprid, thiamethoxam, and sulfoxaflor. Stinks bugs were collected from soybeans in Leland, MS, USA during 2022 and 2023, as well as from wild host plants in Clarksdale, MS. There was no significant difference in the susceptibility of C. hilaris to seven insecticides between two years, whereas P. guildinii showed slightly increased susceptibility to neonicotinoids in 2023. Among all four stink bug species, susceptibility in 2022 was ranked as P. guildinii ≤ C. hilaris ≈ N. viridula, while in 2023, it was ranked as P. guildinii ≤ C. hilaris ≤ E. Servus. Additionally, populations of E. servus and P. guildinii collected from Clarksdale exhibited high tolerance to pyrethroids and neonicotinoids. Moreover, populations of E. servus and P. guildinii from SIMRU-2022 and Clarksdale-2023 showed elevated esterase and cytochrome P450 activity, respectively. These findings from spray bioassays and enzyme activity analyses provide a baseline for monitoring insecticide resistance in Pentatomidae and can guide insecticide resistance management strategies for Mississippi soybean.

Microarray and Functional Pathway Analyses Revealed Significantly Elevated Gene Expressions Associated with Metabolic Resistance to Oxamyl (Vydate) in Lygus lineolaris.

The tarnished plant bug (TPB, Lygus lineolaris) remains a major pest for a variety of crops. Frequent sprays on row crops, especially cotton, prompted resistance development in field populations. To maintain chemical control as an effective tool against the pest, knowledge of global gene regulations is desirable for better understanding and managing the resistance. Novel microarray expressions of 6688 genes showed 685 significantly upregulated and 1382 significantly downregulated genes in oxamyl-selected TPBs (Vyd1515FF[R]) from a cotton field. Among the 685 upregulated genes (participated in 470 pathways), 176 genes code 30 different enzymes, and 7 of the 30 participate in 24 metabolic pathways. Six important detoxification pathways were controlled by 20 genes, coding 11 esterases, two P450s, two oxidases, and three pathway-associated enzymes (synthases, reductase, and dehydrogenase). Functional analyses showed substantially enhanced biological processes and molecular functions, with hydrolase activity as the most upregulated molecular function (controlled by 166 genes). Eleven esterases belong to the acting on ester bond subclass of the 166 hydrolases. Surprisingly, only one GST showed significant upregulation, but it was not involved in any detoxification pathway. Therefore, this research reports a set of 20 genes coding 6 enzyme classes to detoxify a carbamate insecticide oxamyl in Vyd1515FF. Together with three previous reports, we have obtained the best knowledge of resistance mechanisms to all four conventional insecticide classes in the economically important crop pest. This valuable finding will greatly facilitate the development of molecular tools to monitor and manage the resistance and to minimize risk to environment.

Robust Gaussian Process Regression Method for Efficient Tunneling Pathway Optimization: Application to Surface Processes.

Simulation of surface processes is a key part of computational chemistry that offers atomic-scale insights into mechanisms of heterogeneous catalysis, diffusion dynamics, and quantum tunneling phenomena. The most common theoretical approaches involve optimization of reaction pathways, including semiclassical tunneling pathways (called instantons). The computational effort can be demanding, especially for instanton optimizations with an ab initio electronic structure. Recently, machine learning has been applied to accelerate reaction-pathway optimization, showing great potential for a wide range of applications. However, previous methods still suffer from numerical and efficiency issues and were not designed for condensed-phase reactions. We propose an improved framework based on Gaussian process regression for general transformed coordinates, which has improved efficiency and numerical stability, and we propose a descriptor that combines internal and Cartesian coordinates suitable for modeling surface processes. We demonstrate with 11 instanton optimizations in three representative systems that the improved approach makes ab initio instanton optimization significantly cheaper, such that it becomes not much more expensive than a classical transition-state theory rate calculation.

Predictive and Prognostic Potentials of Lymphocyte-C-Reactive Protein Ratio Upon Hospitalization in Adult Patients with Acute Pancreatitis.

Purpose: In this study, our objective was to investigate the potential utility of lymphocyte-C-reactive protein ratio (LCR) as a predictor of disease progression and a screening tool for intensive care unit (ICU) admission in adult patients with acute pancreatitis (AP). Methods: We included a total of 217 adult patients with AP who were admitted to the First Affiliated Hospital of Harbin Medical University between July 2019 and June 2022. These patients were categorized into three groups: mild AP (MAP), moderately severe AP (MSAP), and severe AP (SAP), based on the presence and duration of organ dysfunction. Various demographic and clinical data were collected and compared among different disease severity groups. Results: Height, diabetes, lymphocyte count (LYMPH), lymphocyte percentage (LYM%), platelet count (PLT), D-Dimer, albumin (ALB), blood urea nitrogen (BUN), serum creatinine (SCr), glucose (GLU), calcium ion (Ca2+), C-reactive protein (CRP), procalcitonin (PCT), hospitalization duration, ICU admission, need for BP, LCR, sequential organ failure assessment (SOFA) score, bedside index for severity in AP (BISAP) score, and modified Marshall score showed significant differences across different disease severity groups upon hospitalization. Notably, there were significant differences in LCR between the MAP group and the MSAP and SAP combined group, and the MAP and MSAP combined group and the SAP group, and adult AP patients with ICU admission and those without ICU admission upon hospitalization. Conclusion: In summary, LCR upon hospitalization can be utilized as a simple and reliable predictor of disease progression and a screening tool for ICU admission in adult patients with AP.

Compassionate use of contezolid in a toddler with severe community-acquired pneumonia induced by staphylococcus aureus: a case report and follow-up.

Background: Initial choices of antimicrobial therapy for most cases of community-acquired pneumonia (CAP) in children under 5 years of age are typically based on local epidemiology, risk factors assessment, and subsequent clinical parameters and positive cultures, which can lead to the underdiagnosis and underestimation of lung infections caused by uncommon pathogens. Contezolid, an orally administered oxazolidinone antibiotic, gained approval from the National Medical Products Administration (NMPA) of China in June 2021 for managing complicated skin and soft tissue infections (cSSTI) caused by staphylococcus aureus (SA), streptococcus pyogenes, or streptococcus agalactis. Owing to its enhanced safety profile and ongoing clinical progress, the scope of contezolid's clinical application continues to expand, benefiting a growing number of patients with Gram-positive bacterial infections. Case summary: In this report, we present the first use of contezolid in a toddler with severe CAP caused by SA, aiming to avoid potential adverse drug reactions (ADRs) associated with vancomycin and linezolid. Conclusion: Although contezolid has not been officially indicated for CAP, it has been shown to be effective and safe in the management of SA-induced severe CAP in this toddler, suggesting its potential as an alternative option in the dilemma, especially for patients who are susceptible or intolerant to ADRs associated with first-line anti-methicillin-resistant staphylococcus aureus (MRSA) antimicrobial agents.