The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines.

Oxazine dyes act as reporters of their near environment by the response of their fluorescence spectra. At the same time, their fluorescence spectra exhibit a pronounced vibrational progression. In this work, we computationally investigate the impact of near-environment models consisting of aggregated water as well as betaine molecules on the vibrational profile of fluorescence spectra of different oxazine derivatives. For aggregated betaine and a water molecule located above the plane of the dyes, we observe a distinct modification of the vibrational profile, which is more pronounced than the effect of a continuum description of a solvent environment. Our analysis shows that this effect cannot be explained by a pure change in the electronic structure, but that also vibrational degrees of freedom of the environment can be decisive for the vibrational profile and should, hence, not generally be neglected.

Genetic polymorphism of merozoite surface protein 1 and merozoite surface protein 2 in the Vietnam Plasmodium falciparum population.

BACKGROUND: Plasmodium falciparum merozoite surface proteins 1 (PfMSP1) and 2 (PfMSP2) are potential candidates for malaria vaccine development. However, the genetic diversity of these genes in the global P. falciparum population presents a significant challenge in developing an effective vaccine. Hence, understanding the genetic diversity and evolutionary trends in the global P. falciparum population is crucial. METHODS: This study analyzed the genetic variations and evolutionary changes of pfmsp1 and pfmsp2 in P. falciparum isolates from the Central Highland and South-Central regions of Vietnam. DNASTAR and MEGA7 programs were utilized for analyses. The polymorphic nature of global pfmsp1 and pfmsp2 was also investigated. RESULTS: A total of 337 sequences of pfmsp1 and 289 sequences of pfmsp2 were obtained. The pfmsp1 and pfmsp2 from Vietnam revealed a higher degree of genetic homogeneity compared to those from other malaria-endemic countries. Remarkably, the allele diversity patterns of Vietnam pfmsp1 and pfmsp2 differed significantly from those of neighboring countries in the Greater Mekong Subregion. Declines in allele diversity and polymorphic patterns of Vietnam pfmsp1 and pfmsp2 were observed. CONCLUSIONS: The Vietnam P. falciparum population might be genetically isolated from the parasite populations in other neighboring GMS countries, likely due to geographical barriers and distinct evolutionary pressures. Furthermore, bottleneck effects or selective sweeps may have contributed to the genetic homogeneity of Vietnam pfmsp1 and pfmsp2.

New PFASs Identified in AFFF Impacted Groundwater by Passive Sampling and Nontarget Analysis.

Monitoring contamination from per- and polyfluoroalkyl substances (PFASs) in water systems impacted by aqueous film-forming foams (AFFFs) typically addresses a few known PFAS groups. Given the diversity of PFASs present in AFFFs, current analytical approaches do not comprehensively address the range of PFASs present in these systems. A suspect-screening and nontarget analysis (NTA) approach was developed and applied to identify novel PFASs in groundwater samples contaminated from historic AFFF use. A total of 88 PFASs were identified in both passive samplers and grab samples, and these were dominated by sulfonate derivatives and sulfonamide-derived precursors. Several ultrashort-chain (USC) PFASs (≤C3) were detected, 11 reported for the first time in Australian groundwater. Several transformation products were identified, including perfluoroalkane sulfonamides (FASAs) and perfluoroalkane sulfinates (PFASis). Two new PFASs were reported (((perfluorohexyl)sulfonyl)sulfamic acid; m/z 477.9068 and (E)-1,1,2,2,3,3,4,5,6,7,8,8,8-tridecafluorooct-6-ene-1-sulfonic acid; m/z 424.9482). This study highlights that several PFASs are overlooked using standard target analysis, and therefore, the potential risk from all PFASs present is likely to be underestimated.

Evaluation of a multimodal ctDNA-based assay for detection of aggressive cancers lacking standard screening tests.

Aim: Cancers lacking standard screening (LSS) options account for approximately 70% of cancer-related deaths due to late-stage diagnosis. Circulating tumor DNA (ctDNA) is a promising biomarker for multi-cancer early detection. We previously developed SPOT-MAS, a multimodal ctDNA-based assay analyzing methylation and fragmentomic profiles, effective in detecting common cancers (breast, colorectal, liver, lung and gastric). This study extends the analysis to five LSS cancers: endometrial, esophageal, head and neck, ovarian and pancreatic.Methods: SPOT-MAS was applied to profile cfDNA methylation and fragmentomic patterns in 739 healthy individuals and 135 LSS cancer patients.Results: We identified 347 differentially methylated regions and observed genome-wide hypomethylation across all five LSS cancers. Esophageal and head and neck cancers showed an enrichment of short cfDNA fragments (<150 bp). Eleven 4-mer end motifs were consistently altered in cfDNA fragments across all LSS cancers. Many significant signatures were consistent with previous observations in common cancers. Notably, SPOT-MAS achieved 96.2% specificity and 74.8% overall sensitivity, with a lower sensitivity of 60.7% in early-stage cancers.Conclusion: This proof-of-concept study demonstrates that SPOT-MAS a non-invasive test trained on five common cancer types, could detect a number of LSS cancer cases, potentially complementing existing screening programs.

Many cancers do not have standard tests, so they are often found too late, which leads to about 70% of cancer deaths. We've created a blood test that can help find cancer early. This test has already worked well for common cancers like breast and lung cancer, and now we're testing it on five harder-to-detect cancers: endometrial, esophageal, head and neck, ovarian and pancreatic cancers. In our study, we tested our blood test on 739 healthy people and 135 patients with these difficult cancers. Our method correctly identified healthy people 96.2% of the time and found cancer cases 74.8% of the time. This new test could help with screening for types of cancer that do not have good tests right now.

Antiplatelet and Anticoagulant Effects of Two New Phenylpropanoid Sucrose Esters and Other Secondary Metabolites from the Aerial Part of Canna edulis.

This study isolated pure compounds from Canna edulis aerial parts and assessed their antiplatelet and anticoagulant potential. Structural elucidation resulted in the identification of two new compounds: caneduloside A (1) and caneduloside B (2), and eleven known compounds: 6'-acetyl-3,6,2'-tri-p-coumaroyl sucrose (3), 6'-acetyl-3,6,2'-triferuloyl sucrose (4), tiliroside (5), afzelin (6), quercitrin (7), 2-hydroxycinnamaldehyde (8), cinnamic acid (9), 3,4-dimethoxycinnamic acid (10), dehydrovomifoliol (11), 4-hydroxy-3,5-dimethoxybenzaldehyde (12), and (S)-(-)-rosmarinic acid (13). Compounds 3, 4, 6-9, 13 were previously reported for antithrombotic properties. Hence, antithrombotic tests were conducted for 1, 2, 5, 10-12. All tested compounds demonstrated a dose-dependent antiaggregatory effect, and 10 and 12 were the most potent for both ADP and collagen activators. Additionally, 10 and 12 showed anticoagulant effects, with prolonged prothrombin time and activated partial thromboplastin time. The new compound 1 displayed antiplatelet and anticoagulant activity, while 2 mildly inhibited platelet aggregation. C. edulis is a potential source for developing antithrombotic agents.

Hepatoprotective Lignan Glycosides from the Leaves and Stems of Symplocos cochinchinensis (Lour.) S. Moore.

This study investigates Symplocos cochinchinensis (Lour.) S. Moore leaves and stems, commonly known as Symplocos, a plant indigenous to Asia renowned for its traditional use in holistic medicine. A comprehensive phytochemical analysis of S. cochinchinensis led to the isolation of two new lignans, namely symplolignans A and B (1 and 2) along with eleven known lignan glucosides: nortrachelogenin 4-O-ß-D-glucopyranoside (3), nortracheloside (4), matairesinol 4-O-ß-D-glucopyranoside (5), lariciresinol 4'-O-ß-D-glucopyranoside (6), balanophonin 4-O-ß-D-glucopyranoside (7), dehydrodiconiferyl alcohol 4-O-ß-D-glucopyranoside (8), dehydrodiconiferyl alcohol γ'-O-ß-D-glucopyranoside (9), 3-(ß-D-glucopyranosyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-(2R,3S)-dihydrobenzofura (10), and pinoresinol 4'-O-ß-D-glucopyranoside (11). Their chemical structures were elucidated using 1D- and 2D-NMR, mass spectrometry, and their spectroscopic data were compared with those reported in literatures. Furthermore, all compounds were evaluated for their hepatoprotective effects using the Resazurin reduction assay in HepG2 hepatocellular carcinoma cells. Compounds 1, 5, 7, and 8 exhibited notable hepatoprotective efficacy, with cell viability ranging from 105.0±2.6 to 109.2±3.3 at a concentration of 10 µM. This research highlights the therapeutic potential of these compounds and enhanced to the understanding of lignans and neolignans in liver cell proliferation.

Oleanane-Type Triterpene Glycosides from Camellia phanii and Their α-Glucosidase Inhibitory Activity.

Three new oleanane-type triterpene saponins, named camphanosides A-C (1-3), along with five known compounds, chikusetsusaponin IVa (4), spinasaponin A 28-O-glucoside (5), (-)-epicatechin (6), (-)-epicatechin 3-O-gallate (7), and (-)-epigallocatechin 3-O-gallate (8) were isolated from the leaves Camellia phanii Hakoda & Ninh. Their structures were established by 1D and 2D-NMR and mass spectral analysis and chemical methods. Moreover, compounds 1-5 were also evaluated for α-glucosidase inhibitory activity. Compounds 1-3 exhibited moderate α-glucosidase inhibitory activity with IC50 values of 230.7±18.0, 251.4±22.7, and 421.4±25.6 µM, respectively.

Bithiophene and coumestan derivatives from Eclipta prostrata (L.) L. and their hepatoprotective activity.

One new bithiophene derivative, 5-(but-3-en-1-yn-1-yl)-5'-(methoxymethyl)-2,2'-bithiophene (1), along with twelve known compounds, senecioester (2), tiglinsaureester (3), 5-acetoxymethyl-2'-(but-3-en-1-yn-1-yl)-2,5'-bithiophene (4), 5-(4-isovaleroyloxybut-1-ynyl)-2,2'-bithiophene (5), 5-hydroxymethyl-(2,5':2',5'')-terthienyl tiglate (6), 5-hydroxymethyl-(2,5':2',5'')-terthienyl agelate (7), 5- hydroxymethyl-2,5':2',5''-terthiophene dimethylacrylate (8), 5-methoxymethyl-2,2':5',2''-terthiophene (9), α-terthiophene (10), 1,3,8,9-tetrahydroxycoumestan 3-sulfate (11), demethylwedelolactone (12), and wedelolactone (13) were isolated from the methanol extract of aerial parts of Eclipta prostrata (L.) L. All isolated compounds were evaluated for the protective ability on the HepG2 cells. At the concentration of 100 µM, compounds 11-13 showed the highest hepatoprotective effects, with HepG2 cell viability ranging from 38.68% to 48.54%. Bithiophenes showed higher hepatoprotective cell viability than terthiophenes.

Anthropogenic particle abundance and characteristics in seawater and intertidal sediments of the Tonkin Bay Coast (North Vietnam).

Microplastics (MPs, plastic items from 1 µm to 5 mm in size) are present in all environmental compartments. The evaluation of their concentration, fate, and spatial distribution is still a challenge for the scientific community. This concern is just debuting in developing countries, (i.e., Asia, South America, and Africa). This study deals with the MP contamination in the abiotic marine compartments of Northern Vietnam: seawater and intertidal sediments. Four sites located in the intertidal zone or near the coastline in Tonkin Bay, Vietnam were studied. A total of 16 samples (eight for each compartment) were collected in July 2020 (rainy season) and January 2021 (dry season). Anthropogenic particles (total observed fibers and fragments) were found at levels ranging from 3 to 303 particles/m3 in seawater and from 63 to 955 particles/kg dry weight in sediments. Most of these were fibers less than 300-µm long. Higher levels of seawater at the Nam Dinh site were found in the rainy season compared to the dry one. As the river flow was estimated six times higher during the rainy season than during the dry season, these results suggest the river discharge is a potential source of contamination for the coastal zone. The temporal variability was lower for the sediments than for the seawater, suggesting the long-term integration of the anthropogenic particles in this compartment. A small portion of sorted particles were analyzed by µFTIR (8.35%), and this sub-sample was only composed of fragments. Still, fragments were mostly composed of polypropylene (PP, 82%), polyethylene (PE, 9%), and polystyrene (PS, 9%). The fragment size was similar in the two studied compartments, but it was dependent on polymer types since PS fragments (140 ± 17 µm) were smaller than those made of PE (622 ± 123 µm) and PP (869 ± 905 µm). Future works should investigate the smallest fraction of MP (even nanoplastics) as well as find solutions in order to mitigate MP contamination in the marine environment.

Acute toxicity and antidiabetic effect of the ethyl acetate fraction of Commelina diffusa Burm.f. on the high-fat diet and streptozotocin-induced type 2 diabetic mice.

Pharmacological studies proved that Commelina diffusa Burm.f. performs various biological activities. Nevertheless, the scientific evidence supporting the hypoglycemic activities of this medicinal plant is insufficient. Thus, this study aims to assess the acute toxicity and the antidiabetic activity of the ethyl acetate fraction of Commelina diffusa (CD.EAF) in type 2 diabetic mice model induced by a high-fat diet and streptozotocin injection. The oral acute toxicity assessment was conducted following Lorke's method. The in vivo study was conducted by feeding Swiss male mice with a high-fat diet for 8 weeks and giving them a single intraperitoneal injection of streptozotocin at 100mg/kg. When the experimental mice model was successfully induced, the CD.EAF at 100mg/kg/day and 300mg/kg/day doses were orally administered to animals for 14 days. After the treatment period, the repeated daily administration of the CD.EAF at both tested doses exposed significant antihyperglycemic activities in comparison with the untreated diabetic group (p<0.05). However, it did not affect the serum lipid levels of mice. Besides, there were significant ameliorations in the histopathological images of the liver and pancreas in mice treated with the CD.EAF. Our findings suggested that the CD.EAF might be a potential agent for drug development to prevent and treat type 2 diabetes.

Microbial Communities Along 2,3,7,8-tetrachlorodibenzodioxin Concentration Gradient in Soils Polluted with Agent Orange Based on Metagenomic Analyses.

The 2,3,7,8-tetrachlorodibenzodioxin (TCDD), a contaminant in Agent Orange released during the US-Vietnam War, led to a severe environmental crisis. Approximately, 50 years have passed since the end of this war, and vegetation has gradually recovered from the pollution. Soil bacterial communities were investigated by 16S metagenomics in habitats with different vegetation physiognomies in Central Vietnam, namely, forests (S0), barren land (S1), grassland (S2), and developing woods (S3). Vegetation complexity was negatively associated with TCDD concentrations, revealing the reasoning behind the utilization of vegetation physiognomy as an indicator for ecological succession along the gradient of pollutants. Stark changes in bacterial composition were detected between S0 and S1, with an increase in Firmicutes and a decrease in Acidobacteria and Bacteroidetes. Notably, dioxin digesters Arthrobacter, Rhodococcus, Comamonadaceae, and Bacialles were detected in highly contaminated soil (S1). Along the TCDD gradients, following the dioxin decay from S1 to S2, the abundance of Firmicutes and Actinobacteria decreased, while that of Acidobacteria increased; slight changes occurred at the phylum level from S2 to S3. Although metagenomics analyses disclosed a trend toward bacterial communities before contamination with vegetation recovery, non-metric multidimensional scaling analysis unveiled a new trajectory deviating from the native state. Recovery of the bacterial community may have been hindered, as indicated by lower bacterial diversity in S3 compared to S0 due to a significant loss of bacterial taxa and recruitment of fewer colonizers. The results indicate that dioxins significantly altered the soil microbiomes into a state of disorder with a deviating trajectory in restoration.

Experience of Peripheral Blood CD34+ Stem Cells Collection in Autoimmune Patients.

BACKGROUND: Autologous Hematopoietic Stem Cell Transplantation with or without CD34+ selection is being used successfully to treat patients with severe and refractory autoimmune disease. This study describes our experience of CD34+ stem cell mobilization, harvesting and selection in autoimmune patients based on conditions in Vietnam - the developing country. METHODS: Eight autoimmune patients (four patients with Myasthenia Gravis and four patients with Systemic Lupus Erythematosus) underwent PBSC mobilization with granulocyte colony-stimulating factor (G-CSF) and cyclophosphamide. The apheresis was performed on a Terumo BCT Spectra Optia machine. CD34+ hematopoetic stem cells were collected from the leukapheresis by CliniMACS Plus device using CD34 Enrichment KIT. CD34+ cells, T and B lymphocytes were counted on a FACS BD Canto II device. RESULTS: Eight patients (4 MG and 4 SLE) including 5 females and 3 males were involved in this study. The mean age of the patients was 33.13 ± 16.64 years (ranging from 13 to 58 years). The average number of days for mobilization was 7.9 ± 1.6 days, whereas the average number of days for harvesting was 1.5 ± 0.5 days. There was no difference in the number of days for mobilization and harvesting between the MG and SLE groups. The number of CD34+ cells in peripheral blood (PB) on the day of harvesting was 108.37 ± 59.64 x 106 cells/L. There was a significant difference in white blood cell (WBC), neutrophil, monocyte, and platelet cell counts between before and after mobilization. On the day of stem cell harvesting, variables such as WBC, neutrophil, lymphocyte, monocyte, platelet, CD34+ cell counts, and hemoglobin were not different between the MG and SLE groups. The CD34+ recovery percentage following the CD34+ selection procedure was 68.8%, whereas almost 99.9% of the T and B lymphocytes, and NK cells in the PBSC products were eliminated. CONCLUSIONS: Very first attempts in mobilizing, harvesting, and selecting CD34+ stem cells were successful, paving the way for autoimmune patients to have autologous hematopoietic stem cell transplantation in Vietnam.

Protective Effects of Lanostane Triterpenoids from Chaga Mushroom in Human Keratinocytes, HaCaT Cells, against Inflammatory and Oxidative Stresses.

Inotodiol, a lanostane-type triterpenoid, and many phytochemicals from Chaga mushrooms have been investigated for various allergic diseases. However, the anti-aging and anti-inflammatory activities of inotodiol under different types of oxidative stress and the impact of inotodiol on collagen and hyaluronan synthesis have not been sufficiently studied. Lanostane triterpenoids-rich concentrate, which contained 10% inotodiol as major (inotodiol concentrate), was prepared from Chaga and compared with pure inotodiol in terms of anti-inflammatory activities on a human keratinocyte cell line, HaCaT cells, under various stimulations such as stimulation with ultraviolet (UV) B or tumor necrosis factor (TNF)-α. In stimulation with TNF-α, interleukin (IL)-1ß, IL-6, and IL-8 genes were significantly repressed by 0.44~4.0 µg/mL of pure inotodiol. UVB irradiation induced the overexpression of pro-inflammatory cytokines, but those genes were significantly suppressed by pure inotodiol or inotodiol concentrate. Moreover, pure inotodiol/inotodiol concentrate could also modulate the synthesis of collagen and hyaluronic acid by controlling COL1A2 and HAS2/3 expression, which implies a crucial role for pure inotodiol/inotodiol concentrate in the prevention of skin aging. These results illuminate the anti-inflammatory and anti-aging effects of pure inotodiol/inotodiol concentrate, and it is highly conceivable that pure inotodiol and inotodiol concentrate could be promising natural bioactive substances to be incorporated in therapeutic and beautifying applications.

Nanodiamond Solid-Phase Extraction and Triton X-114 Cloud Point Separation for Robust Fractionation and Shotgun Proteomics Analysis of the Human Serum Proteome.

Human serum is one of the most attractive specimens in biomarker research. However, its overcomplicated properties have hindered the analysis of low-abundance proteins by conventional mass spectrometry techniques. This work proposes an innovative strategy for utilizing nanodiamonds (NDs) in combination with Triton X-114 protein extraction to fractionate the crude serum to six pH-tuned fractions, simplifying the overall proteome and facilitating protein profiling with high efficiency. A total of 663 proteins are identified and evenly distributed among the fractions along with 39 FDA-approved biomarkers─a remarkable increase from the 230 proteins found in unfractionated crude serum. In the low-abundance protein section, 88 proteins with 7 FDA-approved biomarkers are detected─a marked increase from the 15 proteins (2 biomarkers) observed in the untreated sample. Notably, fractions at pH 11, derived from the aqueous phase of detergent separation, suggest potential applications in rapid and robust serum proteome analysis. Notably, by outlining the excellent properties of NDs for proteomic research, this work suggests a promising extraction protocol utilizing the great compatibility of NDs with streamlined serum proteomics and identifies potential avenues for future developments. Finally, we believe that this work not just improves shotgun proteomics but also opens up studies on the interaction between NDs and the human proteome. Data are available via ProteomeXchange with the identifier PXD029710.

Multicenter study on the genetics of glomerular diseases among southeast and south Asians: Deciphering Diversities - Renal Asian Genetics Network (DRAGoN).

Multinational studies have reported monogenic etiologies in 25%-30% of children with steroid-resistant nephrotic syndrome. Such large studies are lacking in Asia. We established Deciphering Diversities: Renal Asian Genetics Network (DRAGoN) and aimed to describe the genetic and clinical spectrums in Asians. We prospectively studied a cohort of 183 probands with suspected genetic glomerulopathies from South and Southeast Asia, of whom 17% had positive family history. Using multi-gene panel sequencing, we detected pathogenic variants in 26 (14%) probands, of whom one-third had COL4A4 or COL4A5 variants (n = 9, 5%). Of those with COL4A5 defects, only 25% had features suggestive of Alport syndrome. Besides traditional predictors for genetic disease (positive family history and extrarenal malformations), we identified novel predictors, namely older age (6.2 vs. 2.4 years; p = 0.001), hematuria (OR 5.6; 95% CI 2.1-14.8; p < 0.001), and proteinuria in the absence of nephrotic syndrome (OR 4.6; 95% CI 1.8-11.8; p = 0.001) at first manifestation. Among patients who first presented with proteinuria without nephrotic syndrome, the genetic diagnostic rates were >60% when a second risk factor (positive family history or extrarenal manifestation) co-existed. The genetic spectrum of glomerulopathies appears different in Asia. Collagen IV genes may be included in sequencing panels even when suggestive clinical features are absent.

Comparing the Leaching Behavior of Per- and Polyfluoroalkyl Substances from Contaminated Soils Using Static and Column Leaching Tests.

Soil contaminated with aqueous film-forming foams (AFFFs) containing per- and polyfluoroalkyl substances (PFASs) at firefighting training sites has become a major concern worldwide. To date, most studies have focused on assessing soil-water partitioning behavior of PFASs and the key factors that can affect their sorption, whereas PFASs leaching from contaminated soils have not yet been widely investigated. This study evaluated the leaching and desorption of a wide range of PFASs from twelve contaminated soils using the Australian Standard Leaching Procedure (ASLP), the U.S. EPA Multiple Extraction Procedure (MEP), and Leaching Environmental Assessment Framework (LEAF). All three leaching tests provided a similar assessment of PFAS leaching behavior. Leaching of PFASs from soils was related to C-chain lengths and their functional head groups. While short-chain (CF2 ≤ 6) PFASs were easily desorbed and leached, long-chain PFASs were more difficult to desorb. PFASs with a carboxylate head group were leached more readily and to a greater extent than those with a sulfonate or sulfonamide head group. Leaching of long-chain PFASs was pH-dependent where leaching increased at high pH, while leaching of short-chain PFASs was less sensitive to pH. Comparing different leaching tests showed that the results using the alkaline ASLP were similar to the cumulative MEP data and the former might be more practical for routine use than the MEP. No single soil property was adequately able to describe PFAS leaching from the soils. Overall, the PFAS chemical structure appeared to have a greater effect on PFAS leaching from soil than soil physicochemical properties.

Assessment of Mobilization Potential of Per- and Polyfluoroalkyl Substances for Soil Remediation.

This study investigated the mobilization of a wide range of per- and polyfluoroalkyl substances (PFASs) present in aqueous film-forming foams (AFFFs) in water-saturated soils through one-dimensional (1-D) column experiments with a view to assessing the feasibility of their remediation by soil desorption and washing. Results indicated that sorption/desorption of most of the shorter-carbon-chain PFASs (C ≤ 6) in soil reached greater than 99% rapidly─after approximately two pore volumes (PVs) and were well predicted by an equilibrium transport model, indicating that they will be readily removed by soil washing technologies. In contrast, the equilibrium model failed to predict the mobilization of longer-chain PFASs (C ≥ 7), indicating the presence of nonequilibrium sorption/desorption (confirmed by a flow interruption experiment). The actual time taken to attain 99% sorption/desorption was up to 5 times longer than predicted by the equilibrium model (e.g., ∼62 PVs versus ∼12 PVs predicted for perfluorooctane sulfonate (PFOS) in loamy sand). The increasing contribution of hydrophobic interactions over the electrostatic interactions is suggested as the main driving factor of the nonequilibrium processes. The inverse linear relationship (R2 = 0.6, p < 0.0001) between the nonequilibrium mass transfer rate coefficient and the Freundlich sorption coefficient could potentially be a useful means for preliminary evaluation of potential nonequilibrium sorption/desorption of PFASs in soils.

Virtual screening and rational design of antioxidant peptides based on tryptophyllin L structures isolated from the Litoria rubella frog.

Discovery of natural antioxidants has been carried out for decades relying mainly on experimental approaches that are commonly associated with time and cost demanding biochemical assays. The maturation of quantitative structure activity relationship (QSAR) modelling has provided an alternative approach for searching and designing antioxidant compounds with alleviated costs. As a contribution to this approach, this work aimed to establish a fragment-based 3D-QSAR procedure to discover and design potential antioxidants based on tryptophyllin L structures isolated from the red tree frog Litoria rubella. A force field and a Gaussian 3D-QSAR model were built to screen for potential antioxidants from tripeptide fragments covering all sequences of tryptophyllin L database. Among those, PWY(NH2 ) corresponding tryptophyllin L 4.1 was predicted to have the highest 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid) radical cation (ABTS+ ·) scavenging capability. Two newly designed peptides PYW and PYW(NH2 ) together with PWY(NH2 ), tryptophyllin L 4.1, and the reference peptide PWY were synthesized and subjected to two antioxidant assays including ABTS scavenging and ferric reducing antioxidant power assays. Although the experimental TEAC values of the five peptides were roughly similar to those from predictions, the activity order was not in agreement with the predictions. The dissimilarities were accounted by the difference in the experimental procedures, the deviation of modelling regression, and the synergetic effect of structural and experimental features. The ABTS radical scavenging assays revealed that all the tested peptides were strong ABTS+ · scavengers with the antioxidant capabilities approximately twice as high as trolox and higher than glutathione. The ferric reducing activities of the peptides were, on the other hand, much weaker than that of trolox suggesting different antioxidant mechanisms inserted by trolox and the peptides. This work was a demonstration that 3D-QSAR methods can be employed in conjunction with experimental methods to effectively detect and design antioxidant peptides.

Tailored anharmonic-harmonic vibrational profiles for fluorescent biomarkers.

We propose a hybrid anharmonic-harmonic scheme for vibrational broadenings, which embeds a reduced-space vibrational configuration interaction (VCI) anharmonic wave function treatment in the independent-mode displaced harmonic oscillator (IMDHO) model. The resulting systematically-improvable VCI-in-IMDHO model allows including the vibronic effects of all vibrational degrees of freedom, while focusing the effort on the important degrees of freedom with minimal extra computational effort compared to a reduced-space VCI treatment. We show for oligothiophene examples that the VCI-in-IMDHO approach can yield accurate vibrational profiles employing smaller vibrational spaces in the VCI part than the reduced-space VCI approach. By this, the VCI-in-IMDHO model enables accurate calculation of vibrational profiles of common fluorescent dyes with more than 100 vibrational degrees of freedom. We illustrate this for three examples of fluorescent biomarkers of current interest. These are the oligothiophene-based fluorescent dye called HS84, 1,4-diphenylbutadiene, and an anthracene diimide. For all examples, we assess the impact of the anharmonic treatment on the vibrational broadening, which we find to be more pronounced for the intensities than for the peak positions.

Characterization of Isolated Aerobic Denitrifying Bacteria and Their Potential Use in the Treatment of Nitrogen-Polluted Aquaculture Water.

Ammonia and nitrite treatments are the critical steps that must be done to ensure the healthy growth of aquatic animals. The nitrification process is often used for nitrogen removal purposes due to its efficiency and environmentally friendly properties. However, the varied growth rate between ammonia and nitrite-oxidizing bacteria can cause nitrite accumulation, leading to the massive mortality of aquatic animals at high concentrations. Therefore, this study aimed to integrate the fast-growing heterotrophic nitrite-reducing bacteria with nitrifying bacteria to achieve a quicker nitrite removal activity. The two denitrifying Bacillus sp. ST20 and Bacillus sp. ST26 were screened from shrimp ponds in Bac Lieu province, Vietnam. Obtained results showed that under anoxic conditions, the nitrite removal efficiency of these two strains reached 68.5-82% at nitrite initial concentration of 20 mgN-NO2/L after 72 h. Higher efficiency of over 95% was gained under oxic conditions. Hence, it enabled the use of denitrifying and nitrifying bacteria-co-immobilized carriers for ammonia oxidation and nitrite reduction simultaneously in a single-aerated bioreactor. A total of over 96% nitrogen content was removed during the bioreactor operation, despite the increase of inputting nitrogen concentration from 40 to 200 mgN/L. Moreover, the suitable conditions for bacterial growth and nitrite conversion activity of the ST20 and ST26 were detected as 15‰ salinity and 35 °C. The isolates also utilized various C-sources for growth, hence widening their applicability. The present study suggested that the isolated aerobic denitrifying bacteria are potentially used for the complete removal of nitrogen compounds from aquaculture wastewater.