The complete chloroplast genome of Dicliptera tinctoria (Nees) Kostel. and comparative analysis of chloroplast genomes in Acanthaceae.

Dicliptera tinctoria is a member of Acanthaceae, which has a wide distribution and contains potentially medicinal species, and exhibited pharmaceutical potentials. This study sequenced and characterized the complete chloroplast genome of Dicliptera tinctoria. The newly sequenced cpDNA of D. tinctoria was 150,733 bp in length and had a typical quadripartite structure consisting of a large single copy (LSC, 82,895 bp), a small single copy (SSC, 17,249 bp), and two inverted repeat (IRs, 25,295 bp each) regions. This genome also contained 80 protein-coding genes, 30 transfer RNAs, and four ribosomal RNAs, which is identical to other chloroplast genomes in Acanthaceae family. Nucleotides diversity analysis among chloroplast genomes of Acanthaceae species revealed eight hypervariable regions, including trnK_UUU-matK, trnC_GCA-petN, accD, rps12-clpP, rps3-rps19, ycf1-ndhF, ccsA-ndhD, and ycf1. Phylogenetic analysis revealed the paraphyly of Dicliptera species and monophyly in four Acanthaceae subfamilies. These results provide an overview of genomic variations in Acanthaceae chloroplast genome, which is helpful for further genomic studies.

Secondhand Smoke and Socio-Demographic Associated Factors: Results From the Vietnam Population-Based Provincial Global Adult Tobacco Survey in 2022.

Background: Secondhand smoke (SHS) has detrimental effects on community health, including coronary heart diseases, stroke, lung cancer etc. This manuscript exploited data from the Vietnam Population-based Provincial Global Adult Tobacco Survey (PGATS) in 2022 to update the prevalence of adult exposure to SHS and associated socio-demographic factors. Methods: With the sample size of 71,981 adults aged 15+ throughout 30 provinces and cities in Vietnam, data was collected using the Global Adult Tobacco Survey (GATS) questionnaire. Bivariate analysis and multivariate logistic regression modelling were performed. Results: In the past 30 days, 44.4% (95% CI: 44.0%-44.9%) adults aged 15+ exposed to SHS at home while 23.1% (95% CI: 22.6%-23.6%) exposed to SHS at work. Female exposure to SHS in the past 30 days was higher at homes but lower at indoor workplaces. Participants aged 15-24 were likely to have higher odds of SHS exposure in the past 30 days to other age groups. Those living in the urban areas had 1.15 times higher odds (95% CI: 1.08-1.22) of exposure to SHS than those in the rural areas. Current smokers tended to have 2.2 times higher odds of exposure to SHS at the indoor workplaces compared to non-smokers (95% CI: 2.05-2.37). Conclusions: The prevalence of exposure to SHS at home was still relatively high amongst the adult population. While there was a significant reduction of SHS exposure at indoor workplaces, there was a higher prevalence of women being exposed to SHS at home. The Government of Vietnam should continue to strictly implement the smoke-free environment resolution at indoor workplaces and appropriate communication campaigns to protect people, especially women from SHS exposure at homes.

Utilizing the Short Mood and Feelings Questionnaire to measure symptoms of depression among Vietnamese adolescents in Hanoi, Vietnam, during the COVID-19 pandemic.

Objective: This study aimed to measure depression among children and adolescents during the COVID-19 pandemic in Hanoi, Vietnam and its associated factors by using the Short Mood and Feelings Questionnaire (SMFQ) instrument. Methods: We conducted a cross-sectional study among students from grades 6 to 9 within two secondary schools in Hanoi, the capital of Vietnam. A structured questionnaire was used, including information about personal characteristics, perception of COVID-19, and SMFQ. Factor analysis, Multivariate logistic and Tobit regression models were used. Results: Among 2378 students, 8.8% had depressive symptoms. The mean SMFQ score was 4.5 (SD=5.0). Being female, studying in higher grades, perceived low household income, higher perceived impacts of COVID-19 on health and higher perceived impacts of COVID-19-related quarantine on life were positively associated with factors' scores, SMFQ score and depressive symptoms. Meanwhile, having better academic performance, living with parents and having higher perceived knowledge about COVID-19 were negatively associated with factors scores, SMFQ score and depressive symptoms. Conclusions: Depressive symptoms were common among secondary school students in Hanoi, Vietnam, during the COVID-19 pandemic. Tailored interventions to improve pandemic-related knowledge and family and school support should be warranted for the students to enhance their mental well-being.

Photocatalytic degradation of methylene blue under visible light by cobalt ferrite nanoparticles/graphene quantum dots.

A simple approach was developed to synthesize cobalt ferrite nanoparticles/graphene quantum dots (CF/GQDs). The material was prepared from a homogeneous mixture of iron nitrate, cobalt nitrate, and starch at 140, 180 and 200 °C in a 24 h thermal hydrolysis process. The obtained materials were characterised by using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, ultraviolet-visible diffuse reflectance spectroscopy, Fourier-transform infrared spectroscopy, photoluminescence spectroscopy, vibrating-sample magnetometry, and nitrogen adsorption/desorption isotherms. Cobalt ferrite crystals of around 8-10 nm and graphene quantum dots formed directly at 200 °C. Stacking GQDs sheets onto the CF nanoparticles resulted in CF/GQDs nanoparticles. The nanocomposite exhibits satisfactory fluorescent and superparamagnetic properties, which are vital for catalytic applications. The CF/GQDs catalyse significantly the degradation of methylene blue (MB) under visible light. The catalyst can be recycled with an external magnetic field and displays suitable stability. Also, it was reused in three successive experiments with a loss of efficiency of about 5%. The CF/GQDs are considered as an efficient photocatalyst for MB degradation and other dyes.

Reference the seabed topographic depth observations based on the national mean dynamic topography model.

The mean sea surface in different regions is non-equipotential, rendering Vietnam's traditional approach, which relies on the Hon-Dau tide gauge station as a reference, not yet scientifically invalid. To overcome this, our study utilized the Vietnam national mean dynamic topography model (MDTVN22) for depth observations, particularly in the Gulf of Tonkin. Covering 3430 monitoring sites in Hai Phong and 813 sites in Quang Ninh, our experiments highlighted a 5 to 6 mm difference between the mean sea surface and MDTVN22 references. •Our research establishes a resilient methodology, integrating shore tide gauge station data and the MDTVN22 model, aimed at enhancing precision in depth observations.•Validation experiments in Hai Phong demonstrate a minimal discrepancy of ±0.006 m between measurements obtained from the traditional mean sea surface and the MDTVN22 model.•These findings underscore the significance of adopting the MDTVN22 model for improved accuracy in assessing Vietnam's seabed topography.

Transcriptomics of a cytoglobin knockout mouse: Insights from hepatic stellate cells and brain.

The vertebrate respiratory protein cytoglobin (Cygb) is thought to exert multiple cellular functions. Here we studied the phenotypic effects of a Cygb knockout (KO) in mouse on the transcriptome level. RNA sequencing (RNA-Seq) was performed for the first time on sites of major endogenous Cygb expression, i.e. quiescent and activated hepatic stellate cells (HSCs) and two brain regions, hippocampus and hypothalamus. The data recapitulated the up-regulation of Cygb during HSC activation and its expression in the brain. Differential gene expression analyses suggested a role of Cygb in the response to inflammation in HSCs and its involvement in retinoid metabolism, retinoid X receptor (RXR) activation-induced xenobiotics metabolism, and RXR activation-induced lipid metabolism and signaling in activated cells. Unexpectedly, only minor effects of the Cygb KO were detected in the transcriptional profiles in hippocampus and hypothalamus, precluding any enrichment analyses. Furthermore, the transcriptome data pointed at a previously undescribed potential of the Cygb- knockout allele to produce cis-acting effects, necessitating future verification studies.

Investigation of the potential of Brevibacillus spp. for the biosynthesis of nonribosomally produced bioactive compounds by combination of genome mining with MALDI-TOF mass spectrometry.

The biosynthetic potential of 11 Brevibacillus spp. strains was investigated by combination of genome mining with mass spectrometric analysis using MALDI-TOF mass spectrometry. These endophytic, plant associated Brevibacillus strains were isolated from crop plants, such as coffee and black pepper, in Vietnam. Draft genomes of these strains were available. They were classified (a) by comparison with type strains and a collection of genome-sequenced Brevibacillus spp. deposited in the NCBI data base as well as (b) by construction of a phylogenetic tree from the core sequences of publicly available genomes of Brevibacillus strains. They were identified as Brevibacillus brevis (1 strain); parabrevis (2 strains); porteri (3 strains); and 5 novel Brevibacillus genomospecies. Our work was specifically focused on the detection and characterization of nonribosomal peptides produced by these strains. Structural characterization of these compounds was performed by LIFT-MALDI-TOF/TOF mass spectrometric sequence analysis. The highlights of our work were the demonstration of the tyrocidines, a well-known family of cyclodecapeptides of great structural variability, as the main products of all investigated strains and the identification of a novel class of pentapeptides produced by B. brevis; B. schisleri; and B. porteri which we designate as brevipentins. Our biosynthetic studies demonstrate that knowledge of their biosynthetic capacity can efficiently assist classification of Brevibacillus species.

Plant-Associated Representatives of the Bacillus cereus Group Are a Rich Source of Antimicrobial Compounds.

Seventeen bacterial strains able to suppress plant pathogens have been isolated from healthy Vietnamese crop plants and taxonomically assigned as members of the Bacillus cereus group. In order to prove their potential as biocontrol agents, we perform a comprehensive analysis that included the whole-genome sequencing of selected strains and the mining for genes and gene clusters involved in the synthesis of endo- and exotoxins and secondary metabolites, such as antimicrobial peptides (AMPs). Kurstakin, thumolycin, and other AMPs were detected and characterized by different mass spectrometric methods, such as MALDI-TOF-MS and LIFT-MALDI-TOF/TOF fragment analysis. Based on their whole-genome sequences, the plant-associated isolates were assigned to the following species and subspecies: B. cereus subsp. cereus (6), B. cereus subsp. bombysepticus (5), Bacillus tropicus (2), and Bacillus pacificus. These three isolates represent novel genomospecies. Genes encoding entomopathogenic crystal and vegetative proteins were detected in B. cereus subsp. bombysepticus TK1. The in vitro assays revealed that many plant-associated isolates enhanced plant growth and suppressed plant pathogens. Our findings indicate that the plant-associated representatives of the B. cereus group are a rich source of putative antimicrobial compounds with potential in sustainable agriculture. However, the presence of virulence genes might restrict their application as biologicals in agriculture.

Fusarium solani PQF9 Isolated from Podocarpus pilgeri Growing in Vietnam as a New Producer of Paclitaxel.

Endophytic fungi are known as an alternative promising source of anticancer drug, paclitaxel, however fungi inhabiting in medicinal plant Podocarpus pilgeri and their paclitaxel production have not been reported to date. In the present study, a total of 15 culturable fungi classified into 5 genera, were successfully recovered from P. pilgeri collected in Vietnam. Screening fungal dichloromethane extracts for anticancer activity revealed that only PQF9 extract displayed potent inhibitory effects on A549 and MCF7 cancer cell lines with IC50 values of 33.9 ± 2.3 µg/mL and 43.5 ± 1.7 µg/mL, respectively. Through PCR-based molecular screening, the isolate PQF9 was found to possess 3 key genes involved in paclitaxel biosynthesis. Importantly, high-performance liquid chromatography quantification showed that fungal isolate PQF9 was able to produce 18.2 µg/L paclitaxel. The paclitaxel-producing fungus was identified as Fusarium solani PQF9 based on morphological and molecular phylogenetic analysis. Intensive investigations by chromatographic methods and spectroscopic analyses confirmed the presence of paclitaxel along with tyrosol and uracil. The pure paclitaxel had an IC50 value of 80.8 ± 9.4 and 67.9 ± 7.0 nM by using cell viability assay on A549 lung and MCF7 breast cancer cells. In addition, tyrosol exhibited strong antioxidant activity by scavenging 2, 2-diphenyl-picrylhydrazyl (DPPH) (IC50 5.1 ± 0.2 mM) and hydroxyl radical (IC50 3.6 ± 0.1 mM). In contrast, no biological activity was observed for uracil. Thus, the paclitaxel-producing fungus F. solani PQF9 could serve as a new material for large-scale production and deciphering paclitaxel biosynthesis. Supplementary Information: The online version contains supplementary material available at 10.1007/s12088-023-01119-z.

Cu2O/Fe3O4/UiO-66 nanocomposite as an efficient fenton-like catalyst: Performance in organic pollutant degradation and influencing factors based machinelearning.

The persistent presence of organic pollutants like dyes in water environment necessitates innovative approaches for efficient degradation. In this research, we developed an advanced hybrid catalyst by combining metal oxides (Cu2O, Fe3O4) with UiO-66, serving as a heterogeneous Fenton catalyst for for efficient RB19 breakdown in water with H2O2. The control factors to the catalytic behavior were also quantified by machine learning. Experimental results show that the catalytic performance was much better than its individual components (P < 0.05 & non-zero 95% C.I). The improved catalytic efficiency was linked to the occurrence of active metal centers (Fe, Cu, and Zr), with Cu(I) from Cu2O playing a crucial role in promoting increased production of HO•. Also, UiO-66 served as a catalyst support, attracting pollutants to the reaction center, while magnetic Fe3O4 aids catalyst recovery. The optimal experimental parameters for best performance were pH at 7, catalyst loading of 1.6 g/L, H2O2 strength of 0.16 M, and reaction temperature of 25 °C. The catalyst can be magnetically separated and regenerated after five recycling times without significantly reducing catalytic activity. The reaction time and pH were ranked as the most influencing factors on catalytic efficiency via Random Forest and SHapley Additive exPlanations models. The findings show that developed catalyst is a suitable candidate to remove dyes in water by Fenton heterogeneous reaction.

Anti-cancer activity of Marsdenialongise A, a new C21 steroidal glycoside isolated from Marsdenia longipes W.T. Wang (Apocynaceae).

C21 steroidal glycosides are a group of natural compounds with biological activities such as anti-cancer, anti-microbial, and anti-viral properties. In this study, we isolated and determined the structure of a new C21 steroidal glycoside, named Marsdenialongise A from Marsdenia longipes W.T. Wang, using nuclear magnetic resonance spectroscopy and mass spectra data. Marsdenialongise A is a derivative of tenacigenin B and was isolated for the first time from a plant. The inhibitory effect of Marsdenialongise A on cancer cells was evaluated through MTT and cell migration assays, cell cycle, and apoptosis analyses. The results of the MTT assay showed that Marsdenialongise A reduces the cell viability of cancer cells, with the AGS cell line being more sensitive than other cell lines, with an IC50 value of 5.69 µM (for 48 h of treatment). Marsdenialongise A also exhibited an ability to prevent the migration of cancer cells in AGS cells. Further analysis using flow cytometry has revealed that Marsdenialongise A is capable of inducing cell cycle arrest and apoptosis. The overexpression of reactive oxygen species (ROS) production induced by Marsdenialongise A can be considered a cause that leads to the influence on the cell cycle and apoptosis of cancer cells. Thus, Marsdenialongise A can be considered a potential anti-cancer agent.

Development and Characterization of a Hydrogel Containing Curcumin-Loaded Nanoemulsion for Enhanced In Vitro Antibacteria and In Vivo Wound Healing.

Curcumin (CUR) is a natural compound extracted from turmeric (Curcuma longa L.) used to cure acne, wound healing, etc. Its disadvantages, such as poor solubility and permeability, limit its efficacy. Nanoemulsion (NE)-based drug delivery systems have gained popularity due to their advantages. This study aimed to optimize a CUR-NE-based gel and evaluate its physicochemical and biological properties. A NE was prepared using the catastrophic phase inversion method and optimized using the Design Expert 12.0 software. The CUR-NE gel was characterized in terms of visual appearance, pH, drug release, antibacterial and wound healing effects. The optimal formulation contained CUR, Capryol 90 (oil), Labrasol:Cremophor RH40 (1:1) (surfactants), propylene glycol (co-surfactant), and water. The NE had a droplet size of 22.87 nm and a polydispersity index of 0.348. The obtained CUR-NE gel had a soft, smooth texture and a pH of 5.34 ± 0.05. The in vitro release of CUR from the NE-based gel was higher than that from a commercial gel with nanosized CUR (21.68 ± 1.25 µg/cm2, 13.62 ± 1.63 µg/cm2 after 10 h, respectively). The CUR-NE gel accelerated in vitro antibacterial and in vivo wound healing activities as compared to other CUR-loaded gels. The CUR-NE gel has potential for transdermal applications.

Goat Production, Supply Chains, Challenges, and Opportunities for Development in Vietnam: A Review.

The current situation of goat production and supply chains in Vietnam, along with its difficulties and possibilities, is presented in this review paper. The data and reports of government agencies, scientific journals, and websites were analysed in order to determine the prevailing situation in goat production and marketing. Goats are mainly raised on small-scale farms (73.4% of the total goat population). Goat production is transforming from extensive grazing to cut-and-carry intensive systems. Goat meat and milk supplies have not fully met domestic demand. However, the scale of the domestic market is difficult to ascertain, due to the lack of market research and statistics. Goat marketing is mostly informal and overwhelmingly conducted by small-scale producers and traders, although there are numerous governmental agencies at both the national and local levels regulating formal marketing. The major challenges facing the goat industry are feed shortage; supply inconsistency; limited market infrastructure and research; a lack of sustainable breeding programmes, price incentives, and processing facilities; and competition from foreign suppliers. However, there are opportunities to expand and develop the industry, such as consumers' health consciousness, increasing demand, high-value adding, and strong government support.

Health-Related Quality of Life After Thyroid Cancer Surgery: A Single-Center, Cross-Sectional Study in Southern Vietnam.

Background Thyroid cancer is the most common malignant disease in the endocrine glands. Symptoms of the disease affect the functions of organs in the body. Although thyroid cancer is often considered a "good cancer" because it progresses slowly, the likelihood of successful treatment is quite high; what is special is that the effect on the quality of life (QoL) is on par with more severe types of cancer. Currently, studies on QoL assessment in thyroid cancer patients are quite limited in southern Vietnam. The present study investigated the potential risk factors of deterioration in QoL scores in thyroid cancer patients after thyroidectomy. Methodology A descriptive, cross-sectional study was performed on a total of 162 patients who were diagnosed with thyroid cancer and underwent thyroidectomy at the University Medical Center Ho Chi Minh City, Vietnam, from February to May 2023. Data were collected through face-to-face interviews with patients and from medical records. The European Organization for Research and Treatment of Cancer Quality of Life Questionnaire Core 30 was used to assess the QoL one month after thyroidectomy. Multivariable logistic regression was used to identify factors related to QoL with statistical significance set at p-value <0.05. Results The mean overall QoL in thyroid cancer survivors was 84.4 ± 10.00 (on a scale of 0-100, where 100 was the best). The results of multivariate logistic regression analysis showed that the factors related to QoL after thyroidectomy were surgery type (p < 0.001), having a comorbidity (p = 0.029), economic status (p = 0.026), and hormone disorder (p = 0.009). Conclusions Our study indicated that surgery type, having a comorbidity, economic status, and hormone disorders were independent risk factors for decreased QoL one month after thyroidectomy. It is necessary to thoroughly assess the QoL before and after surgery in thyroid cancer patients. Longer follow-up QoL studies should be performed with larger sample sizes for more accurate results.

1,5-Anhydro-d-glucitol derivative and galloylated flavonoids isolated from the leaves of Acer ginnala Maxim. as dual inhibitors of PTP1B and α-glucosidase enzymes: In vitro and in silico studies.

Four undescribed compounds (two 1,5-anhydro-d-glucitol derivatives and two galloyl derivatives) and fourteen known compounds were isolated and structurally identified from leaves of Acer ginnala Maxim. (Amur maple). Structures and absolute configurations of the four undescribed compounds were determined using extensive analysis of NMR spectroscopic, HRESI-MS, modified Mosher ester method, and comparison with spectroscopic data of known compounds. Bioactivity evaluation revealed that the isolated 1,5-anhydro-d-glucitol derivative, galloylated flavonol rhamnosides, and galloylated flavanols had inhibitory effects on both protein tyrosine phosphatase-1B (PTP1B, IC50 values ranging of 3.46-12.65 µM) and α-glucosidase (IC50 values ranging of 0.88-6.06 µM) in comparison with a positive control for PTP1B (ursolic acid, IC50 = 5.10 µM) or α-glucosidase (acarbose, IC50 = 141.62 µM). A combination of enzyme kinetic analysis and molecular docking provided additional evidence in favor of their inhibitory activities and mechanism. These data demonstrate that A. ginnala Maxim. together with its constituents are promising sources of potent candidates for developing novel anti-diabetic medications.

Chemical composition, anti-inflammatory and cytotoxic activity of essential oils from two Luvunga species (L. scandens and L. hongiaoensis) from Vietnam.

New essential oils (EOs) extracted from different parts of two Luvunga species (L. scandens and L. hongiaoensis) from Vietnam were investigated for their chemical composition, anti-inflammatory and cytotoxic activity. Sixty-nine total compounds were identified in the EOs by GC/MS. The major constituent of the leaf, fruit, and root EOs from L. scandens was ß-caryophyllene (71.5%, 63.0%, and 31.5% respectively). The main compounds in L. hongiaoensis EOs were ß-elemene (34.3% in leaf oil) and caryophyllene oxide (21.2% in root oil, 19.4% in stem oil). The EO from L. scandens fruits significantly inhibited nitric oxide production on LPS-induced RAW264.7 cells (IC50 = 37.95 ± 2.76 µg/mL). The EOs from L. hongiaoensis roots and L. scandens leaves and fruits exhibited cytotoxic activity against MCF-7, SK-LU-1, and HepG2 (IC50 from 49.74 ± 3.36 to 97.82 ± 8.61 µg/mL). This is the first report on L. hongiaoensis EOs and significantly complements the composition and bioactivity of L. scandens EOs.

Exposure to E-Cigarette Advertising and Its Association With E-Cigarette Use Among Youth and Adolescents in Two Largest Cities in Vietnam 2020.

BACKGROUND: E-cigarette products have become more popular due to the marketing campaigns on various sources but caused adverse health impacts to users, especially adolescents and youths. This paper aims to describe the situation of exposure to e-cigarette advertisements of youth and adolescents living in two cities of Hanoi and Ho Chi Minh in 2020 and identify the associated factors of e-cigarette marketing with e-cigarettes use in these groups. METHODOLOGY: This was a cross-sectional study. The study participants were 1211 youth and adolescents aged 15-24 living in Hanoi and Ho Chi Minh City during the time of data collection (from January 2020 to September 2020). Two primary outcome variables included the ever e-cigarettes use and the intention to use e-cigarettes. Multivariate logistic regression models were used to assess the association between the outcome variables and e-cigarette marketing exposure. RESULTS: The proportion of participants who ever use e-cigarettes was 7.4% and a proportion of 4.8% have intention to use e-cigarettes. The most popular source of exposure to e-cigarettes advertisements was social network (Facebook, Twitter, Instagram, Youtube, etc.) and this source had positive association with the odds of e-cigarette smoking among youth and adolescents (OR = 3.38, 95% CI: 1.59-7.14). In addition, referral marketers also contributed to making the participants more likely to smoke e-cigarettes (OR = 2.68, 95% CI: 1.03-6.95). Attractive color and free sample of e-cigarettes were also found to be the motivated factors associated with smoking behaviour among youth and adolescents. CONCLUSIONS: New policies should be considered to oppose the impact of youth-oriented e-cigarette advertisements which include regulating and restricting e-cigarette advertisements on social media, as well as through referral marketers.

A simple fruit and vegetable score is a valid tool to assess actual fruit and vegetable intake.

With the recent growing interest in improving fruit and vegetable intake for better health and limited research resources in many settings, simple-to-administer and low-priced indicators are essential tools for monitoring fruit and vegetable intake at the population level. A potential candidate indicator is the fruit and vegetable component of the Global Dietary Recommendation score (FV-GDR) based on data collected using the Diet Quality Questionnaire (DQQ). We investigated the relative validity of FV-GDR collected with the DQQ to measure fruit and vegetable intake by comparison with a 24-h recall (24hR) as a reference collected from 620 Vietnamese and 630 Nigerian adults in 2021. We found proportional differences in the prevalence of intake of vitamin A-rich vegetables, other vegetables and other fruits in Vietnam and all vegetable food groups in Nigeria. In both countries, we found a small difference in the total FV-GDR from DQQ compared with the 24hR, and the percentage of agreement between the two methods was quite high for the majority of the food groups. The FV-GDR calculated from the DQQ correlated with the actual intake, although less strongly than the FV-GDR from 24hR. The DQQ is a promising low-burden, low-cost and simple tool to calculate FV-GDR and to monitor fruit and vegetable consumption at the population level. This provides the possibility of evaluating an important aspect of diet quality in low-resource settings.

Interactions between Paracetamol and Formaldehyde: Theoretical Investigation and Topological Analysis.

In this work, noncovalent interactions including hydrogen bonds, C···C, N···O, and van der Waals forces between paracetamol and formaldehyde were investigated using the second-order perturbation theory MP2 in conjunction with the correlation consistent basis sets (aug-cc-pVDZ and aug-cc-pVTZ). Two molecular conformations of paracetamol were considered. Seven equilibrium geometries of dimers were found from the result of the interactions with formaldehyde for each conformation of paracetamol. Interaction energies of complexes with both ZPE and BSSE corrections range from -7.0 to -21.7 kJ mol-1. Topological parameters (such as electron density, its Laplacian, and local electron energy density at the bond critical points) of the bonds from atoms in molecules theory were analyzed in detail. The natural bond orbital analysis showed that the stability of complexes was controlled by noncovalent interactions including O-H···O, N-H···O, C-H···O, C-H···N, C-H···H-C, C···C, and N···O. The red- and blue-shifted hydrogen bonds could both be observed in these complexes. The properties of these interactions were also further examined in water using a polarized continuum model. In water, the stability of the complex was slightly reduced as compared to that in the gas phase.