A new 26-norlanostane from Phlogacanthus turgidus growing in Vietnam.

Chemical investigation on chloroform extract of Phlogacanthus turgidus led to the isolation of one new compound namely turgidol, together with five known triterpenoids, lupeol, lupenone, betulin, betulinic acid, and taraxerol. Their structures and stereochemistry have been determined by 1 D and 2 D NMR analysis, high resolution mass spectrometry, and compared with those in literatures. The relative configuration of turgidol was defined using DFT-NMR chemical shift calculations and subsequent DP4+ probability method. Turgidol, betulin, and betulinic acid were evaluated for cytotoxic activity toward K562 cancer cell line and the alpha-glucosidase inhibition.

Utilization of Response Surface Methodology in Optimization of Polysaccharides Extraction from Vietnamese Red Ganoderma lucidum by Ultrasound-Assisted Enzymatic Method and Examination of Bioactivities of the Extract.

Red Ganoderma lucidum (G. lucidum) is a popular medicinal herb commonly used in Vietnamese traditional remedies due to its potential value for health. In this study, polysaccharides were extracted from G. lucidum using ultrasound-assisted enzymatic extraction method. The response surface methodology and Box-Behnken design were employed to investigate the effects of pH, extraction temperature, extraction time, and ultrasonic power on the content of polysaccharides. Based on ultraviolet-visible spectroscopy analysis, the highest content of polysaccharides in the extract was 32.08 mg/g under optimum experimental parameters including enzyme concentration of 3%, pH of 5.5, extraction temperature of 45°C, extraction time of 30 min, and ultrasonic power of 480 W. The Fourier-transform infrared spectroscopy was also used to identify the functional groups in the extracts. The molecular weights of polysaccharides were determined by gel permeation chromatography. The obtained extract was then evaluated for anticancer activities by using (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay, showing the anticancer activities with the half-maximal inhibitory concentration value of more than 512 µg/mL. This result suggested that UAEE could be considered as an appropriate and effective extraction method for bioactive crude polysaccharides from G. lucidum.

Novel Drug Delivery System Based on Ginsenoside Rb1 Loaded to Chitosan/Alginate Nanocomposite Films.

Recently, drug delivery using natural and biodegradable nanoparticles has attracted huge attention. This study focused to deliver an anti-cancer and anti-inflammatory drug Ginsenoside Rb1 through chitosan-Alginate nanocomposite film prepared by solution method. Ginsenoside Rb1 is a dammaran saponin group, which is extracted from an herbaceous plant Panax notoginseng. Ginsenoside loaded alginate-chitosan nanocomposite films were characterized by Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM) and differential scanning calorimetry (DSC) methods. The FTIR spectra of alginate/chitosan/ginsenoside Rb1 nanocomposite films show that chitosan, alginate, and ginsenoside Rb1 are linked through the hydrogen bonding and dipolar-dipolar interactions. The FESEM image indicates that the chitosan and ginsenoside Rb1 dispersed well in the alginate matrix. The DSC diagrams display that melting temperature of alginate/chitosan/ginsenoside Rb1 nanocomposite films higher than that of chitosan and lower than that of alginate. It means that alginate and chitosan interact together. Investigation of the ginsenoside Rb1 release from alginate/chitosan/ginsenoside Rb1 nanocomposite films at different pH solutions and different ginsenoside Rb1 content has been carried out by ultraviolet-visible spectroscopy method. The rate of drug release is proportional to the increase in pH solution and inversely proportional to the content of loaded ginsenoside Rb1. The Rb1 release process includes two stages: burst release in the first 10 hours, then constant release afterwards. The suitable ratio of alginate/chitosan to prepare the alginate/chitosan/ginsenoside Rb1 nanocomposite films for further investigations was found out to be 8:2. Ginsenoside Rb1 release process from alginate/chitosan/ginsenoside Rb1 nanocomposite films was believed to be first-order kinetics in the first stage, and then the Rb1 release complies with Higuchi kinetic model in the slow release stage. This study demonstrated the novel synthesis methodology to design drug delivery system based on ginsenoside Rb1 loaded to chitosan/alginate nanocomposite films.

Quantifying Riverine Recharge Impacts on Redox Conditions and Arsenic Release in Groundwater Aquifers Along the Red River, Vietnam.

Widespread contamination of groundwater with geogenic arsenic is attributed to microbial dissolution of arsenic-bearing iron (oxyhydr)oxides minerals coupled to the oxidation of organic carbon. The recharge sources to an aquifer can influence groundwater arsenic concentrations by transport of dissolved arsenic or reactive constituents that affect arsenic mobilization. To understand how different recharge sources affect arsenic contamination-in particular through their influence on organic carbon and sulfate cycling-we delineated and quantified recharge sources in the arsenic affected region around Hanoi, Vietnam. We constrained potential end-member compositions and employed a novel end-member mixing model using an ensemble approach to apportion recharge sources. Groundwater arsenic and dissolved organic carbon concentrations are controlled by the dominant source of recharge. High arsenic concentrations are prevalent regardless of high dissolved organic carbon or ammonium levels, indicative of organic matter decomposition, where the dominant recharge source is riverine. In contrast, high dissolved organic carbon and significant organic matter decomposition are required to generate elevated groundwater arsenic where recharge is largely nonriverine. These findings suggest that in areas of riverine recharge, arsenic may be efficiently mobilized from reactive surficial environments and carried from river-aquifer interfaces into groundwater. In groundwaters derived from nonriverine recharge areas, significantly more organic carbon mineralization is required to obtain equivalent levels of arsenic mobilization within inland sediments. This method can be broadly applied to examine the connection between hydrology, geochemistry and groundwater quality.

Tensile, Thermal, Dielectric and Morphological Properties of Polyoxymethylene/Silica Nanocomposites.

This paper presents the tensile, thermal, dielectric and morphological properties of composites based on polyoxymethylene (POM) and nanosilica (NS) prepared by melt mixing method at 190 °C. Based on the torque readings, the processing of POM/NS composites were found to be easier in comparison to only POM. The FT-IR spectra analysis of the POM/NS nanocomposites showed the presence of peak at approximately 910 cm-1, attributed to the Si-O and C-O groups in NS and POM on the POM/NS nanocomposite. The absorption at these peaks increased on gradually increasing the content of NS. Tensile property testing (tensile strength, elongation at break, and Young's modulus) indicated that the tensile strength of POM/NS nanocomposites increases as the NS content increases from 0.5 wt.% to 1.5 wt.%, and sharply dropped when the NS content was more than 2 wt.%. A similar trend was observed for Young's modulus and elongation at break of the nanocomposites. The DSC analysis of the nanocomposites showed that the melting temperature (Tm) of POM/NC composites increased in the presence of low weight % of NS which can be attributed to the interaction between POM and NS leading to the rising crystallinity of all nanocomposites. POM/NS have a slightly higher temperature resistance as confirmed from the TGA analysis and POM/NS 1.5 wt.% had the maximum degradation temperature (Tmax) value and consequently the lowest weight loss. The dielectric constant of the nanocomposites increased from 3.26 to 3.56, while the dielectric loss tangent and volume resistivity were dropped, corresponding to the NS content from 0.5 to 2 wt.%. The SEM images of POM/NS nanocomposites demonstrated that the NS particles were dispersed relatively regularly into POM with a size in the range of 100 to 500 nm. They were dispersed more regularly into the polymer matrix at 1.5 wt.% NS. Based on the obtained results, the suitable NS content for the preparation of the POM/NS nanocomposites was found to be 1.5 wt.%.

Polylactic Acid/Chitosan Nanoparticles Loading Nifedipine: Characterization Findings and In Vivo Investigation in Animal.

This paper presents the results of zeta potential, water contact angle, atomic force microscopy image, in vitro solubility, and content of heavy metals in polylactic acid (PLA)/chitosan (CS) nanoparticles loading nifedipine. In addition, the In Vivo test of the PLA/CS nanoparticles loading nifedipine in the mice is also one of highlights of this work. The Zeta potential result shows that the charged surface of the PLA/CS nanoparticles loading nifedipine is neutral, negative or complex depending on nifedipine content. Nifedipine plays a role in increase of hydrophobic property, swelling degree and regular surface as well as decrease of surface rough of the nanoparticles. The PLA/CS/nifedipine nanoparticles are dissolved in the solutions with pH 6.8, pH 4.5 and pH 1.2. The In Vivo test of PLA/CS nanoparticles loading nifedipine on mice was evaluated by the change in diastolic pressure, systolic pressure, arterial pressure and heart rate. The obtained results confirm that the PLA/CS nanoparticles loading nifedipine is suitable to apply in the treatment of hypertension patients lately.

Increasing Trend in Hospital Deaths Consistent among Older Decedents in Korea: A Population-based Study Using Death Registration Database, 2001-2014.

BACKGROUND: With improvement in hospice palliative care services and long-term care, Republic of Korea (hereafter South Korea) has recorded significant changes in places of death (e.g., hospital, home), especially among older adults. Over the last few decades, the most common places of death in South Korea were hospitals. However, Koreans, especially older adults, reportedly prefer to receive terminal care and eventually die at home. This study was conducted to investigate trends in places of death among older Korean adults and factors associated therewith. METHODS: Data were obtained from the Korean Death Registration Database maintained by the National Statistical Office. Decedents who died after the age of 65 years from 2001 to 2014 were included in the analysis. For descriptive analysis, proportions of places of death were analyzed and were used to plot graphs for visualizing trends during 13-year period. Logistic regression model was used to evaluate factors associated with places of death (hospital versus home). RESULTS: Two million three hundred fifty eight thousand two hundred eleven older adult decedents were included in final analysis. Hospitals were the most common places of death (57.82%), followed by homes (32.12%). Dying at social welfare facilities was rare (2.61%). A gradual increase in hospital deaths (31.38% in 2001 to 75.30% in 2014) and a subsequent decrease in home deaths (60.44% to 15.95% over the same period) were noted. Hospital deaths were more likely for younger patients (ORs 1.28, 95% CI 1.27-1.29), females (ORs 1.28, 95% CI 1.27-1.29), and single/divorced or widowed individuals (ORs 1.77, 1.49 and 1.03 respectively). A higher education level and living in urban areas were strongly associated with a higher likelihood of dying in a hospital. CONCLUSION: Over the study period, there was a consistent increasing trend in hospital deaths in South Korea. Trends in place of death and factors associated therewith should be more intensely investigated and monitored. Resources and facilities should be increased to fulfill end-of-life care preferences and the needs of an increasingly older population in South Korea.

In vitro and in silico studies of alpha glucosidase inhibition and antifungal activity of coffea canephora husk.

The coffea canephora husk, a protected agricultural crop, is abundant in Vietnam. Examining the effects of C. canephora husk compounds on α-glucosidase and antifungal drug activity was the primary objective of this research. A cholestane-type steroid, coffeacanol A (1), was extracted from the ethyl acetate extract. Three cholestane-type derivatives (2-4) and three additional known compounds (5-7) were separated, and we used a variety of chromatographic techniques to identify a total of six substances. We used NMR to determine the chemical structures of these substances. Extensive HR-MS-ESI analysis and NMR experimental data were used to confirm the structure of the novel metabolite (1). The cholestane-type steroid was initially discovered in the Coffea canephora husk, marking the first instance in the coffee plant family to reveal chemical structures (1-7). The inhibition of α-glucosidase was found to be significantly higher in all compounds tested, with the exception of compounds (2) and (5). In vitro, the positive control showed the lowest inhibition, and the range of IC50 values was calculated to be 27.4 to 96.5 µM, which is lower than the IC50 value of 214.50 µM for the acarbose control. With an IC50 value of 27.4 µM, compound (7) showed the greatest capacity to inhibit α-glucosidase among the test compounds. The 3TOP and 2VF5 enzyme crystal structures were used for in silico docking investigations and validations of compounds (1-7). In silico calculations to explain how compound (7) shows high activity in vitro via the enzyme inhibition mechanism by residual amino acids, like Gly 1102 (B chain) and Glu 1095 (B chain), and their relative interaction with compounds (7) and acarbose. Compound (7) exhibited the best antifungal activity against Candida albicans fungus among three fungi, namely Candida albicans, Trichophyton mentagrophytes, and Trichophyton rubrum, with a MIC value of 25 µM. Compound (7) and fluconazole combined to form similar interactions in the contact ligand model, including the functional group, capping group, and linker part, which interacted fully with the 2VF5 enzyme, leading to effective in vitro inhibition.

Correction: Antimicrobial and alpha-glucosidase inhibitory flavonoid glycosides from the plant Mussaenda recurvata: in vitro and in silico approaches.

[This corrects the article DOI: 10.1039/D4RA00666F.].

In vitro and in silico docking and molecular dynamic of antimicrobial activities, alpha-glucosidase, and anti-inflammatory activity of compounds from the aerial parts of Mussaenda saigonensis.

Twelve compounds were isolated from Mussaenda saigonensis aerial parts through phytochemical analysis and the genus Mussaenda is the first place where the compounds 4-6 and 11-12 have been found. Based on the ability to inhibit NO production in RAW264.7 cells, compound 2 has demonstrated the strongest anti-inflammatory activity in vitro with an IC50 of 7.6 µM, as opposed to L-NMMA's IC50 of 41.3 µM. Compound 12 was found to be the most effective inhibitor of alpha-glucosidase enzyme in vitro, with an IC50 value of 42.4 µM (compared to 168 µM for acarbose). Compounds 1-12 were evaluated in vitro for antimicrobial activity using the paper dish method. Compound 11 demonstrated strong antifungal activity against M. gypseum with a MIC value of 50 µM. In silico docking for antimicrobial activity, pose 90 or compound 11 docked well to the 2VF5 enzyme, PDB, which explains why compound 11 had the highest activity in vitro. Entry 2/pose 280 demonstrated excellent anti-inflammatory activity in silico. The stability of the complex between pose 280 and the 4WCU enzyme for anti-inflammatory activity has been assessed using molecular dynamics over a simulation course ranging from 0 to 100 ns. It has been found to be stable from 60 and 100 ns. The Tyr 159 (95%, H-bond via water bridge), Asp 318 (200%, multiple contacts), Met 273 (75%, hydrophobic interaction via water bridge), and Gln 369 (75%, H-bond via water bridge) interacted well within the time range of 0 to 100 ns. It has more hydrophilic or polar pharmacokinetics.

Antimicrobial and alpha-glucosidase inhibitory flavonoid glycosides from the plant Mussaenda recurvata: in vitro and in silico approaches.

Seven flavonoid glycosides were isolated from the aerial portions of Mussaenda recurvata during a phytochemical analysis. This comprised one novel component, ecurvoside, and six well-studied compounds, namely astragalin, isoquercitrin, nicotiflorin, rutin, hesperidin, and neohesperidin. The chemical structures of compounds were identified using spectroscopic techniques and a comparison with previously published studies. Alpha-glucosidase inhibition testing was carried out on all isolated compounds. The compounds evaluated have IC50 values between 35.6 and 239.1 g mL-1, indicating a moderate degree of inhibition. In vitro antimicrobial activities of compounds 1-7 have screened against the bacteria Pseudomonas aeruginosa (P. aeruginosa), methicillin-resistant Staphylococcus aureus (MRSA), Streptococcus faecalis (Strep. faecalis), and fungi: Candida albicans (C. albicans), Trichophyton mentagrophytes (T. mentagrophytes), and Microsporum gypseum (M. gypseum), where compound 6 showed excellent activity against fungi T. mentagrophytes with an MIC value of 12.5 µM. In accordance with the molecular docking study, ecurvoside (1) or pose 472 interacted well with the 3TOP enzyme: PDB and the molecular dynamic simulations proved that the complex of ecurvoside and 3TOP has a stable simulation time of 50-100 ns and the significant residual amino acids in 3TOP are relative to interactions more than one time such as Asp 960, Glu 961, Lys 1088, Glu 1095, Arg 1097, Gly 1102, Thr 1103, Gln 1109, Glu 1178: A chain and Glu 1095, Thr 1101, and Asp 1107: B chain. The docking studies of compounds 1-7 to the enzyme 2VF5 explain the general mechanism to inhibit bacteria and proved that compound 6 (pose 370) inhibited stronger than compound 7 (pose 362) and compound 5 (pose 280), and compounds 1 to 4 do not interact well with 2VF5.

Associations between breast cancer risk factors and mammographic breast density in a large cross-section of Korean women.

BACKGROUND: We investigated the association between established risk factors for breast cancer and mammographic breast density in Korean women. METHODS: This large cross-sectional study included 8 460 928 women aged >40 years, who were screened for breast cancer between 2009 and 2018. Breast density was assessed using the Breast Imaging Reporting and Data System. This study used multiple logistic regression analyses of age, BMI, age at menarche, menopausal status, menopausal age, parity, breastfeeding status, oral contraceptive use, family history of breast cancer, physical activity, smoking, drinking and hormone replacement therapy use to investigate their associations with mammographic breast density. Analyses were performed using SAS software. RESULTS: Of 8 460 928 women, 4 139 869 (48.9%) had nondense breasts and 4 321 059 (51.1%) had dense breasts. Factors associated with dense breasts were: earlier age at menarche [<15 vs. ≥15; adjusted odds ratio (aOR), 1.18; 95% confidence interval (CI), 1.17-1.18], premenopausal status (aOR, 2.01; 95% CI, 2.00-2.02), later age at menopause (≥52 vs. <52; aOR, 1.23; 95% CI, 1.22-1.23), nulliparity (aOR, 1.64; 95% CI, 1.63-1.65), never breastfed (aOR, 1.23; 95% CI, 1.23-1.24) and use of hormone replacement therapy (aOR, 1.29; 95% CI, 1.28-1.29). Women with a higher BMI and the use of oral contraceptives were more likely to have nondense breasts. CONCLUSION: Lower BMI, reproductive health and behavioral factors were associated with dense breasts in Korean women. Additional research should investigate the relationship between mammographic breast density, breast cancer risk factors and breast cancer risk.

Recurvataside, a new saponin from aerial parts of Mussaenda recurvata.

A new glycoside, recurvataside (1) and six known compounds, quinovic acid (2), quinovic acid 28-O-ß-D-glucopyranosyl ester (3), 3-O-ß-D-glucopyranosylquinovic acid (4), 3-O-ß-D-glucopyranosylquinovic acid 28-O-ß-D-glucopyranosyl ester (5), pomolic acid (6), and ursolic acid (7) were isolated from aerial parts of Mussaenda recurvata. The structure of compound 1 was identified from its spectroscopic data and by comparison with the literature. Recurvataside represents the first occurrence of δ-oleanolic acid saponin bearing two D-glucose units at C-3 and C-28 in nature. This is the first time δ-oleanane-type saponin reported in the genus Mussaenda. Compounds 1-7 were evaluated the cytotoxicity against two cancer cell lines MCF-7 and HepG2. Among them, only compound 7 exhibited moderate activity against MCF-7 and HepG2 cell lines with IC50 value of 16.97 ± 1.55 and 20.28 ± 1.00 µM, respectively. Compounds 1-7 were also tested for their inhibitory NO production in LPS-stimulated RAW264.7 cells. Compounds 3, 5, and 7 showed significant reduction of nitrite accumulation in LPS-stimulated RAW 264.7 cells with the IC50 values of 8.81 ± 0.48, 13.42 ± 0.84, and 18.37 ± 0.67 µM, respectively.

In vitro anti-inflammatory, in silico molecular docking and molecular dynamics simulation of oleanane-type triterpenes from aerial parts of Mussaenda recurvata.

Bioactive-guided investigation of the aerial parts of Mussaenda recurvata Naiki, Tagane, and Yahara (Rubiaceae) led to the isolation of four triterpenes, including two new triterpenes recurvatanes A and B (1 and 2), along with two known compounds 3ß,6ß,23-trihydroxyolean-12-en-28-oic acid (3) and 3ß,6ß,19α,23-tetrahydroxyolean-12-en-28-oic acid (4). The chemical structures of the compounds were identified from spectroscopic data and by comparison with the literature. A comprehensive review of NMR data of the oleanane-type triterpenes bearing 3-hydroxy and 4-hydroxymethylene groups indicated the characteristic spectroscopic features in this series. Compounds 1-4 were evaluated for the inhibitory NO production in LPS-stimulated RAW264.7 cells. Compounds 2 and 3 showed a moderate reduction of nitrite accumulation with IC50 values of 55.63 ± 2.52 and 60.08 ± 3.17 µM, respectively. Molecular docking model dedicated to compound 3 or pose 420, which is the best candidate among docking poses of compounds 1-4 interacted well with the crystal structure of enzyme 4WCU: PDB. The best ligand molecule, pose 420 in terms of binding energy obtained from docking studies on molecular dynamics (MD) simulations for 100 ns exhibited non-bonding interactions with the protein and remained stable inside the active site.

The role of public-private partnership investment and eco-innovation in environmental abatement in USA: evidence from quantile ARDL approach.

The current research investigates the role of public-private partnership investment (PPPI) and ecological innovation (ECO) along with economic growth on the environmental abatement (i.e., carbon dioxide emission, particulate matters 2.5) in the USA. Quantile autoregressive lagged (QARDL) method was employed during the study period of 1990-2015. The study findings confirm that under long-run estimation, GDP and PPPI are causing more environmental abatement in the form of CO2 emission and haze pollution like PM2.5. The factors like ecological innovation and GDP2 are playing their role towards lowering the CO2 emission and PM2.5 under different quantiles. Furthermore, it is observed that under short-run estimation, past values of the carbon emissions and PM2.5 have their significant and positive relationship with their current values. Besides, the findings through Wald test estimation confirm that parameter constancy of the speed of adjustment parameter is rejected at 1% significance level for the CO2 emission and haze pollution like PM2.5 in USA. Besides, present study also provides some policy implications.

Family history of breast cancer, mammographic breast density and breast cancer risk: Findings from a cohort study of Korean women.

BACKGROUND: This study investigated whether the association between family history of breast cancer in first-degree relatives and breast cancer risk varies by breast density. METHODS: Women aged 40 years and older who underwent screening between 2009 and 2010 were followed up until 2020. Family history was assessed using a self-reported questionnaire. Using Breast Imaging Reporting and Data System (BI-RADS), breast density was categorized into dense breast (heterogeneously or extremely dense) and non-dense breast (almost entirely fatty or scattered areas of fibro-glandular). Cox regression model was used to assess the association between family history and breast cancer risk. RESULTS: Of the 4,835,507 women, 79,153 (1.6%) reported having a family history of breast cancer and 77,238 women developed breast cancer. Family history led to an increase in the 5-year cumulative incidence in women with dense- and non-dense breasts. Results from the regression model with and without adjustment for breast density yielded similar HRs in all age groups, suggesting that breast density did not modify the association between family history and breast cancer. After adjusting for breast density and other factors, family history of breast cancer was associated with an increased risk of breast cancer in all three age groups (age 40-49 years: aHR 1.96, 95% confidence interval [CI] 1.85-2.08; age 50-64 years: aHR 1.70, 95% CI 1.58-1.82, and age ≥65 years: aHR 1.95, 95% CI 1.78-2.14). CONCLUSION: Family history of breast cancer and breast density are independently associated with breast cancer. Both factors should be carefully considered in future risk prediction models of breast cancer.

SME financing role in developing business environment and economic growth: empirical evidences from technical SMEs in Vietnam.

Distinguishing the significance of business environments for technical small and medium-sized enterprises (SMEs), this study examines the connection between business environments, GDP growth, and SMEs' financing choices in Vietnam. The study considered the agency theory as a theoretical base to explain how information asymmetry between SMEs and lenders influences SMEs' financing choices and encompasses the effects on business environment and GDP growth of Vietnam. For this binary logistic regression, text is applied. Global Entrepreneurship Monitor and World Bank data were analyzed. The findings of the study are robust and showed that SME financing (e.g., formal and informal) under the financial infrastructure and tax regulation may enhance formal credit choice and reduce informal credit choice. This enhances the depth in the business environment of technical SMEs and found significant effects on GDP growth. For the first time, this research examines the impact of information asymmetry and agency theory on restaurant financing choices. The research has significance for industry practitioners and governments interested in SMEs' financial viability. On the recent topicality, study also presents policy implications for key stakeholders.

Supercritical CO2 assisted extraction of essential oil and naringin from Citrus grandis peel: in vitro antimicrobial activity and docking study.

The extraction of bioactive compounds, including essential oils and flavonoids, using organic solvents is a significant environmental concern. In this work, waste C. grandis peel was the ingredient used to extract essential oil and naringin by conducting a supercritical CO2 technique with a two stage process. In the first stage, the extraction with only supercritical CO2 solvent showed a significant enhancement of the d-limonene component, up to 95.66% compared with the hydro-distillation extraction (87.60%). The extraction of naringin using supercritical CO2 and ethanol as a co-solvent was done in the second stage of the process, followed by evaluating in vitro antimicrobial activity of both the essential oil and naringin. The essential oil indicated significant activity against M. catarrhalis (0.25 mg ml-1), S. pyogenes (1.0 mg ml-1), S. pneumoniae (1.0 mg ml-1). Whilst naringin gave good inhibition towards all tested microbial strains with MIC values in the range of 6.25-25.0 µM. In particular, naringin exhibited high antifungal activity against T. rubrum, T. mentagrophytes, and M. gypseum. The molecular docking study also confirmed that d-limonene inhibited bacterium M. catarrhalis well and that naringin possessed potential ligand interactions that proved the inhibition effective against fungi. Molecular dynamics simulations of naringin demonstrated the best docking model using Gromacs during simulation up to 100 ns to explore the stability of the complex naringin and crystal structure of enzyme 2VF5: PDB.

Aquifer-Scale Observations of Iron Redox Transformations in Arsenic-Impacted Environments to Predict Future Contamination.

Iron oxides control the mobility of a host of contaminants in aquifer systems, and the microbial reduction of iron oxides in the subsurface is linked to high levels of arsenic in groundwater that affects greater than 150 million people globally. Paired observations of groundwater and solid-phase aquifer composition are critical to understand spatial and temporal trends in contamination and effectively manage changing water resources, yet field-representative mineralogical data are sparse across redox gradients relevant to arsenic contamination. We characterize iron mineralogy using X-ray absorption spectroscopy across a natural gradient of groundwater arsenic contamination in Vietnam. Hierarchical cluster analysis classifies sediments into meaningful groups delineating weathering and redox changes, diagnostic of depositional history, in this first direct characterization of redox transformations in the field. Notably, these groupings reveal a signature of iron minerals undergoing active reduction before the onset of arsenic contamination in groundwater. Pleistocene sediments undergoing postdepositional reduction may be more extensive than previously recognized due to previous misclassification. By upscaling to similar environments in South and Southeast Asia via multinomial logistic regression modeling, we show that active iron reduction, and therefore susceptibility to future arsenic contamination, is more widely distributed in presumably pristine aquifers than anticipated.