Chemical Data Research Articles

Changes in chemical characteristics and toxicity of fluoxetine and humic acid during chlorination

The coexistence of emerging pollutants and dissolved organic matter in wastewater complicates the transformation and generation of disinfection byproducts (DBPs) during chlorination treatment, which is essential for effective water quality evaluation and chlorination optimization. This study used fluoxetine (FLX) and humic acid (HA) as representative substances to analyze changes in their chemical characteristics and zebrafish embryonic developmental toxicity under different chlorination conditions. The analysis of the fluorescence characteristics and Fourier transform ion cyclotron resonance mass spectrometry indicated that chlorination treatment increased the aromatic compound content of the HA solution. FLX addition further increased the presence of aromatic ring structures and oxidized molecules, resulting in the formation of numerous Cl-DBPs with highly unsaturated and phenolic structures. Moreover, different responses in zebrafish embryo development and behavior were found with FLX, HA, and FLX + HA exposures. Cardiotoxicity was linked to changes in the concentration of cTn-I protein and expression of various genes. Prolonged chlorination conditions showed higher toxicities. Correlation analysis found a weak relation between chemical indicators and toxicity data, indicating that both analysis methods need to be considered when analyzing the impact of the chlorination. Further, a combination of chemical analyses and toxicity tests revealed that the FLX + HA solution with chlorination conditions of 3 mg/L for 30 min had lower chemical and toxic effects in this experiment. This study provides valuable scientific insights for the safe discharge of chlorinated water containing FLX and dissolved organic matter, as well as guidance for optimizing chlorination parameters in wastewater treatment.

Karlleuite Ca2MnO4 – a first mineral with the Ruddlesden-Popper type structure from Bellerberg volcano, Germany

AbstractKarlleuite, ideally Ca2MnO4, is a newly approved accessory mineral found in the xenolith sample within the basaltic lava from the Caspar quarry, Bellerberg volcano, Eifel, Germany. It usually occurs as thin tabular/plate crystals, which range from 40 to 80 μm in diameter, and is associated with other members of the perovskite supergroup such as srebrodolskite, brownmillerite, sharyginite, perovskite, and lakargiite distributed within rock-forming minerals represented by reinhardbraunsite, fluorellestadite, fluorapatite, larnite, gehlenite, and several hydrated Ca aluminosilicates. Karlleuite crystals are brown with sub-metallic lustre, a light brown streak, and a good cleavage along (001). It is non-fluorescent, brittle and has an uneven fracture, a Mohs hardness of 3.5 and calculated density Dx = 3.79 g/cm3. The empirical formula of the holotype karlleuite calculated based on O = 4 atoms per formula is (Ca1.97Ce3+0.06)2.03(Mn4 + 0.39Ti0.36Fe3+0.19Al0.09)1.03O4, which shows that it is a multicomponent phase characterised by various substituents at the octahedral site. Karlleuite is tetragonal I4/mmm (no. 139), with a = 3.7683(2) Å, c = 11.9893(8) Å, V = 170.254(17) Å3, and Z = 2. The calculated strongest lines in the X-ray powder diffraction pattern are [d in Å (I) hkl]: 5.995 (43), 2.742 (100), 2.665 (91), 2.023 (25), 1.998 (28), 1.884 (61), 1.553 (38), 1.371 (24). The new mineral is the first natural phase which exhibits a first order of Ruddlesden-Popper type structure, which indicates a modular nature and consists of Ca(Mn, Ti, Fe, Al)O3 perovskite layers, packed between CaO rock-salt layers arranged along the c-axis. Raman spectroscopy supports the interpretation of the chemical and structural data. Mineral association, structural data, as well as the study of the synthetic Ca-Mn-O system suggest that karlleuite could form under high-temperature conditions, above 1000˚C.

CO2‐Rich Xenoliths at Mt. Vulture Volcano (Southern Italy): New Constraints on the Volcano Plumbing System

ABSTRACTThis study provides new mineral chemistry data together with micro‐thermometric measurements on fluid inclusions hosted in ultramafic xenoliths (lherzolite, wehrlite, and dunite) brought to the surface by the last Mt. Vulture volcano activity (140 ka; southern Italy), and fed by melilitite‐carbonatite magmas. Petrographic evidence and mineralogical compositions of Mt. Vulture xenoliths are consistent with an origin in the upper mantle. Fluid inclusions in rock‐forming minerals of lherzolite and wehrlite xenoliths are CO2‐dominated. The equilibrium temperature calculated by geothermometric estimates ranges from 1039 C (±36°C) to 1142°C (±15°C), and entrapment pressures of fluid inclusions with post‐trapping re‐equilibration correspond to the local crust–mantle boundary (32 km depth), and to a shallow reservoir located at 12–14 km depth. These results contribute to constrain the origin of these xenoliths and the depth of storage of magmas erupted from Mt. Vulture, where carbonatite‐like metasomatism and mantle‐derived CO2 degassing occur.

Spatially resolved chemical data for PM10 and oxidative potential source apportionment in urban-industrial settings

This study proposes the use of spatially resolved data to identify local sources contributing to PM10 mass concentration and OP in urban-industrial contexts. Over a 18-month monitoring campaign spanning from October 2020 to May 2022, a low-volume PM10 sampling device was employed at 12 sites in the Sacco River Valley, Italy. PM10 samples were analyzed for OP by applying the DTT, AA, and DCFH assays, and for 77 chemical parameters: the main chemical components (major elements, inorganic ions, EC, OC, levoglucosan) and the water-soluble and insoluble fractions of 28 elements. Source apportionment via PMF analysis on spatially resolved data revealed seven PM10 source contributions, notably biomass burning and soil dust. Biomass burning predominated in winter, while soil dust prevailed in summer. Spatial variability in source contributions was observed due to diverse biomass types, domestic heating, and proximity to the cement plant and transportation networks. Bubble maps and FPCA represented OP and PM10 source relationships, highlighting biomass burning as the main contributor to OPDTT and OPDCFH, while non-exhaust traffic contributed significantly to OPAA. Findings from this study provide valuable insights into planning effective air pollution mitigation policies aimed at enhancing air quality in urban-industrial contexts.

An update of data compilation on the biological response to ocean acidification and overview of the OA-ICC data portal

Abstract. The number of studies investigating the effects of ocean acidification on marine organisms and communities increases every year. Results are not easily comparable since the carbonate chemistry and ancillary data are not always reported in similar units and scales and are not calculated using similar sets of constants. To facilitate data comparison, a data compilation hosted by the PANGAEA Data Publisher was initiated in 2008 and is updated on a regular basis (https://doi.org/10.1594/PANGAEA.962556; Ocean Acidification International Coordination Centre (OA-ICC), 2023). By November 2023, a total of 1501 datasets (over 25 million data points) from 1554 papers had been archived. To easily filter and access relevant biological response data from this compilation, a user-friendly portal (https://oa-icc.ipsl.fr, last access: 9 November 2023) was launched in 2018. Here, we present an update of this data compilation since its second description by Yang et al. (2016) and provide an overview of the OA-ICC portal for ocean acidification biological response data, launched in 2018. Most of the study sites from which data have been archived are in the North Atlantic Ocean, North Pacific Ocean, South Pacific Ocean, and Mediterranean Sea, while polar oceans are still relatively poorly represented. Mollusca and Cnidaria are still the best-represented taxonomic groups. The biological processes most reported in the datasets are growth and morphology. Other variables that can potentially be affected by ocean acidification and are often reported include calcification/dissolution, primary production/photosynthesis, and biomass/abundance. The majority of the compiled datasets have considered ocean acidification as a single stressor, but their relative contribution has decreased from 68 % before 2015 to 57 % today, showing a clear tendency towards more data archived from multifactorial studies.

Lwreg: A Lightweight System for Chemical Registration and Data Storage.

Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular structures (topologies) and three-dimensional conformers. lwreg is open source, with a simple Python API, and is designed to be easily integrated into computational workflows. In addition to lwreg itself, we also introduce a straightforward schema for storing experimental data and metadata in the registration database. This direct connection between compound structural information and data generated using those structures creates a powerful tool for data analysis and experimental reproducibility. The software is available at and installable directly from https://github.com/rinikerlab/lightweight-registration.

Body dissatisfaction widens the racial disparities of Benzophenone-3, a chemical biomarker of personal care and consumer product usage.

Body dissatisfaction can drive individuals to use personal care products, exposing themselves to Benzophenone-3 (BP3). Yet, no study has examined the link between body dissatisfaction and elevated chemical exposures. Our study examines how body dissatisfaction impacts the racial differences in BP3 exposures. Using NHANES 2003-2016 data for 3,072 women, we ascertained body dissatisfaction with a questionnaire on weight perception. We ran two generalized linear models with log10-transformed urinary concentrations of BP3 as the outcome variable and the following main predictors: one with race/ethnicity and another combining race/ethnicity and body dissatisfaction. We also conducted stratified analyses by race/ethnicity. We adjusted for poverty income ratio, BMI, urinary creatinine, and sunscreen usage. BP3 levels in Mexican American, Other Hispanic, Other Race, non-Hispanic White, and non-Hispanic Asian women were on average 59%, 56%, 33%, 16%, and 9% higher, respectively, compared to non-Hispanic Black women. Racial differences in BP3 levels are accentuated with body dissatisfaction. For example, Other Hispanic women perceiving themselves as overweight had 69% higher BP3 levels than non-Hispanic Black women (p-value = 0.01), while those perceiving themselves as at the right weight had 32% higher levels (p-value = 0.31). Moreover, minority women perceiving themselves as overweight tended to have higher BP3 levels than those who do not. For example, BP3 levels in Other Hispanic women perceiving themselves as overweight are significantly higher compared to those who do not (73%, p-value = 0.03). In contrast, such differences in the non-Hispanic White women are minimal (-0.5%, p-value = 0. 98). Minority women with body dissatisfaction show elevated BP3 exposure independent of sunscreen usage, implying that their elevated exposures may stem from using other personal care and consumer products. Further research is needed to determine if increases of exposure to potential toxicants occur among minority women with body dissatisfaction.

The First Miniature, Small Foliose, Brown Xanthoparmelia in the Northern Hemisphere.

The genus Xanthoparmelia includes several subcrustose, squamulose, small foliose, and small subfruticose species, primarily in the Southern Hemisphere. Here, we report on the first small foliose species lacking usnic acid in the genus occurring in the Holarctic. The species has been previously known as Lecanora olivascens Nyl., but subsequent studies of the morphology, secondary chemistry, and molecular data of the nuITS rDNA indicate that this species instead belongs to Xanthoparmelia. Consequently, the new combination Xanthoparmelia olivascens (Nyl.) V.J. Rico and G. Amo is proposed, and an epitype is designated here. We discuss the unique presence of a subcrustose Xanthoparmelia species lacking cortical usnic acid in the Northern Hemisphere. This species fits phylogenetically into a clade that was previously only known from the Southern Hemisphere, and hence represents another example of N-S disjunction in lichenized fungi.

Tracking environmental changes in an Early Cretaceous epicontinental sea: Sedimentology and geochemistry of the Romualdo Formation (Araripe Basin, NE Brazil)

The Early Cretaceous geological record contains evidence of major and abrupt global environmental changes. Understanding the past water-column redox fluctuations and paleoenvironmental evolution of Early Cretaceous environments is, therefore, pivotal for a better comprehension of this period as a whole. In this sense, to investigate the processes that modulated the deposition and preservation of the Romualdo Epicontinental Sea sediments (Aptian–Albian record of the Araripe Basin, Brazil), we present a multi-proxy study using samples from a new borehole drilled in the central area of the Araripe Basin. To unravel the origin, evolution, and demise of this shallow sea, a sedimentological and geochemical characterization was applied. We combine facies association, trace-fossil and petrographic analyses, bulk chemical data (pXRF), TOC and IR quantification (total organic carbon and insoluble residue, respectively), and SEM-EDS images. We identified twelve lithofacies that were grouped into four facies associations. The onset of the deposition of the Romualdo Formation is characterized by the transition from a fluvio-deltaic environment (FA-1) to an epicontinental sea (FA-2) that prevailed and further shifted into a deltaic environment (FA-3). The uppermost facies association (deltaic-fluvial; FA-4) reveals a continentalization process and the demise of the shallow sea. The variations of geochemical proxies were examined to assess terrigenous supply, salinity, redox conditions of bottom water, and primary bioproduction. Based on these proxies, we determined five chemostratigraphic units (U-A to U-E) that revealed a dynamic interplay between organic matter accumulation, paleoenvironmental shifts, and redox conditions. Our results demonstrate that the influx of nutrients from continental sources fostered pulses of biological productivity that, coupled with the low-oxygen environment, resulted in the preservation of organic-rich rocks (high TOC horizons). Notably, the enrichment of redox-sensitive trace elements (RSTEs) suggests that these organic-rich rocks were deposited under euxinic/oxygen-depleted environmental conditions, demonstrating that substantial variations in oxygen levels occurred. Overall, geochemical fluctuations indicate that climatic conditions and siliciclastic input primarily drove the lithofacies variation and organic matter accumulation. Lastly, the results provide constraints on the driving mechanisms that allowed the preservation of organic-rich mudstones of the Romualdo Formation, which is particularly relevant for other studies investigating similar processes in past epicontinental seas.

EPMITS: An efficient prediction method incorporating trends and shapes features for chemical process variables

With the transformation of industrial production digitization and automation, process monitoring has been an indispensable technical method to realize the safe and efficient production of chemical process. Accurate prediction of process variables in chemical process can indicate the possible system change to reduce the probability of abnormal conditions. Current popular deep learning prediction methods trained with MSE or its variants may exhibit limitations in extracting shape features of chemical process data. In this paper, we proposed an efficient prediction method incorporating trends and shapes features (EPMITS) for chemical process variables. Specifically, we introduced a novel differentiable loss function Efficient Shape Error (ESE) to quantify shape differences between two time series of equal length in chemical process data. Then we trained deep learning models with MSE and ESE as loss function by two steps in training stage, to effectively acquire both trend and shape features of chemical process data. The proposed method was evaluated by the Tennessee Eastman process datasets and a real fluid catalytic cracking dataset from a petrochemical company. The results indicate that EPMITS models exhibit high prediction accuracy and short model training time across various time scales. These findings demonstrate the considerable feasibility and significant potential of EPMITS for future fault prognosis applications.

Chemical and non-chemical stressors in a postpartum cohort through wristband and self report data: Links between increased chemical burden, economic, and racial stress

Multiple external stressors are known to have adverse impacts on health and development. Certain groups are more vulnerable and/or more likely to be exposed toenvironmental, psychological, and social stressors simultaneously. Yet, few studies have examined combined exposure to environmental toxicants and psychosocial stress. Here, we integrated environmental chemical exposure data collected using silicone wristbands and self-report social stressor data within the Brain and Early Experience (BEE) perinatal cohort to understand co-exposure to environmental chemicals and social stress. Silicone wristbands were worn for one week by mothers throughout central North Carolina who were 6 months postpartum (n = 97). Exposure to 110 environmental chemicals across eight chemical classes was quantified on silicone wristbands using gas chromatography mass spectrometry. Social stress was evaluated using eight established self-report questionnaires (e.g., Brief Symptom Inventory, Perceived Stress Scale), quantifying experiences such as race-related stress, economic strain, and relationship conflict. Hair cortisol levels were measured as an additional metric of stress. The chemical exposure landscape and associations among chemical exposure, demographic characteristics, and social stress were characterized through individual variable analyses, cluster and data reduction, and compiled scoring approaches to comprehensively evaluate chemical and social stress burdens. We found that chemicals contain co-occurring patterns largely based on chemical class, with phthalates representing the chemical class with highest exposure and polychlorinated biphenyls the lowest. Chemicals showed differential exposure across racial groups, with diethyl phthalate, triphenyl phosphate, and tris(3,5-dimethyl phenyl) phosphate at higher levels in Black participants compared with White participants. Integrating social stressor profiling with chemical exposure data identified one particularly vulnerable subset of participants in which high chemical exposure burden coincided with high experiences of racism and economic stress. These findings demonstrate co-occurring chemical and social stress, warranting further investigation to better understand how these combined stressors may contribute to disparities in maternal and child health.

On the Formation and Detectability of H2CNCN and Its Progenitors

New highly exothermic formation pathways incorporating both thermodynamic and kinetic control for the newly astronomically detected H2CNCN molecule are paired with extremely accurate quantum chemical rovibrational spectroscopic computations. The reactions between astronomically known CH2CN/CH2CCH + HNCN follow effectively identical pathways and proceed through stable intermediates and over deeply submerged transition states to form H2CNCN and HCN/HCCH coproducts. Similarly, the reaction between CH2CN and NCN− can also form H2CNCN, although this pathway first requires the initial formation of NCN−, which is currently undetected in space, via HNCN + CN−. This two-step mechanism uses the highly abundant CN− as the catalyst. Incredibly accurate quantum chemical spectroscopic data are reported for all reactants and products of these reactions, with errors between experimental values and the computations herein on the order of 0.1% or less. Anharmonic vibrational frequencies and intensities are also reported in order to guide experimental and observational searches for these molecules that have mostly been detected in the radio but may now be detectable via JWST.

A Biogeochemical Comparison of three Representative Lakes of Costa Rica

ABSTRACT Lakes are widely distributed across Costa Rica, from coasts to the highest elevation regions, and located in the main terrestrial biomes. However, updated biogeochemical information about the main types of lakes is still lacking. We present comparative biogeochemistry (water chemistry, stable isotopes, and picoplankton) for a coastal lake (Lake Madre de Dios, LMD), a volcanic lake (Lake Barva, LB), and a glacial lake (Lake Ditkevi, LD). Sampling was conducted between February-November 2022 including dry and rainy seasonal conditions. Hydrological and chemical conditions were evaluated using water and carbon stable isotopes, dissolved organic matter (DOM), major ions, and microbiota analysis. Isotopic data (δ18O, δ13CDIC) confirmed lower evaporative losses for the maar and tarn lakes and productivity response to precipitation inputs. Excitation/Emission matrices confirmed the prevalence of fulvic and humic acids in the coastal and glacial lakes, mainly aromatic proteins and soluble microbial by-products in the volcanic lake. Picophytoplankton (PPP, ∼0.2 to 10 μm) was mainly represented by phycocyanin-rich picocyanobacteria (PC-Pcy) events in the three lakes, but maar and tarn lakes had more representation of phycoerythrin (PE-Pcy) events. We confirmed fluctuations in PPP cell abundance in the lakes lower than in temperate lakes. Like in other eutrophic lakes, Pcy also dominated over picoeukaryotes (Peuk) algae abundance. This work seeks to promote adopting an ecosystem approach to study the biogeochemical functioning of tropical lakes using the combination of chemical, hydrological, and biological data and to provide baseline information for future studies (e.g., climate change and pollution impacts) on tropical lakes of Costa Rica.

The Glass Mosaic of S. Agnese fuori le mura: New Tesserae in the Puzzle of Early Medieval Rome

The present study, which is part of a wider inter-disciplinary research project on Medieval Rome funded by the Swiss National Science Foundation, focuses on the archaeometric characterisation of glass tesserae from the apse mosaic of the church of S. Agnese fuori le mura, dated to the 7th century AD and never analysed until now. The main aims of the study are the identification of chemical compositions of glassy matrices and colouring/opacifying techniques by means of the combination of micro-textural, chemical, and mineralogical data. In S. Agnese tesserae, the results show the presence of glassy matrices and opacifiers/pigments, typical of both Roman and Late Antique/Early Medieval periods. The technological features identified (in particular, glassy matrices and opacifiers/pigments) allow us to discriminate not only new-production tesserae, i.e., those probably produced in the 7th century for the realisation of the S. Agnese mosaic, but also those obtained from recycling or re-using previous glass. This testifies to a quite complex “puzzle”, unusual in other glass mosaics from the same city and coeval with S. Agnese, supporting further the potentiality of archaeometric studies on glass to uncover the technical and socio-cultural knowledge that underpins its manufacturing, use, re-use, and recycling in the Early Medieval Rome.

Herbarium specimens as tools for exploring the evolution of fatty acid-derived natural products in plants.

Plants synthesize natural products via lineage-specific offshoots of their core metabolic pathways, including fatty acid synthesis. Recent studies have shed light on new fatty acid-derived natural products and their biosynthetic pathways in disparate plant species. Inspired by this progress, we set out to develop tools for exploring the evolution of fatty-acid derived products. We sampled multiple species from all major clades of euphyllophytes, including ferns, gymnosperms, and angiosperms (monocots and eudicots), and we show that the compositional profiles (though not necessarily the total amounts) of fatty-acid derived surface waxes from preserved plant specimens are consistent with those obtained from freshly collected tissue in a semi-quantitative and sometimes quantitative manner. We then sampled herbarium specimens representing 57 monocot species to assess the phylogenetic distribution and evolution, of two fatty acid-derived natural products found in that clade: beta-diketones and alkylresorcinols. These chemical data, combined with analyses of 26 monocot genomes, revealed a co-occurrence (though not necessarily a causal relationship) between whole genome duplication and the evolution of diketone synthases from an ancestral alkylresorcinol synthase-like polyketide synthase. Limitations of using herbarium specimen wax profiles as proxies for those of fresh tissue seem likely to include effects from loss of epicuticular wax crystals, effects from preservation techniques, and variation in wax chemical profiles due to genotype or environment. Nevertheless, this work reinforces the widespread utility of herbarium specimens for studying leaf surface waxes (and possibly other chemical classes) and reveals some of the evolutionary history of fatty acid-derived natural products within monocots.

Primary productivity recovery and shallow-water oxygenation during the Sturtian deglaciation in South China

The Cryogenian Period (ca. 720–635 Ma) marks a key node in Earth's history, characterized by two global glaciations when the paleo-tropical regions were covered by glaciers, namely the Sturtian and Marinoan Snowball Earth events. Within the Cryogenian, the evolution of primary producers persisted, evidenced by the worldwide discovery of diverse microfossils and the proliferation of algae in the interglacial oceans. The Cryogenian radiation of algae facilitated the emergence and evolution of early eumetazoan animals. However, the paleoredox reconstruction of the interglacial Cryogenian presents more challenges. The open oceans were predominantly and permanently ferruginous throughout the Cryogenian Period, and persistently euxinic conditions developed in restricted basins, such as the Nanhua Basin. Some of the studies suggested a possible fully‑oxygenated interval in the aftermath of the Sturtian glaciation. Therefore, a knowledge gap lies between the biological prosperity and severe habitability in the interglacial oceans. In order to fill this gap, we report a newly discovered interglacial deposition – the Datangpo Formation – of shallow water depth from the Guitouwan section, Shennongjia area, South China. A combination of iron speciation, total organic matter (TOC), and pyrite sulfur isotopes (δ34Spy) analyses are conducted, along with numerical simulations, for reconstructions of paleoredox conditions and paleoproductivity level. Additionally, we collected Fe chemistry, TOC, and pyrite sulfur data from multiple successions of the Datangpo Formation in South China to reconstruct the paleoredox landscape. The spatial TOC comparison suggests that the interglacial interval is marked by a TOC increase at the base, and the Guitouwan succession represents the early deposition during the wake of Sturtian deglaciation. Fe speciation suggests locally (dys)oxic-ferruginous condition in the Shennongjia area, while the δ34Spy systematics indicate a transition from ferruginous to euxinic condition and a sharp increase in primary productivity during the Sturtian deglaciation. With respect to the high δ34Spy values, the observed discrepancy suggests that the iron proxy might be inapplicable during fast environmental changes, especially during the deglaciation episodes. The comparison of Fe chemistry and pyrite sulfur isotopes between different water-depth settings informs a redox-stratified ocean in the Nanhua Basin. The newly discovered interglacial deposition fills the blank in understanding the shallow-water oxygenation in the Sturtian glacial aftermath, recording the transition from (dys)oxic-ferruginous to ferruginous-euxinic and from low to high productivity levels. These findings shed new light on the interpretation of Fe chemistry and δ34Spy in the geological past, and provide a novel perspective on investigating productivity levels.

Anti-Inflammatory, Antinociceptive, and LC-MS Metabolic Profile from Pseudotrimezia juncifolia (Klatt) Lovo & A. Gil.

Pseudotrimezia juncifolia (Klatt) Lovo & A. Gil (Iridaceae) is a popularly known species with primarily ornamental economic interest. It has traditional uses as purgative, in conditions related to the menstrual cycle, for blood purification, as wound healing, and as anti-inflammatory. The anti-inflammatory and antinociceptive activities of the decoction from its aerial stems, corms, and stamens are described here with dereplication studies on LC-MS/MS supported by the GNPS platform, where phenolic compounds were annotated and correlated with its biological activity. The decoction was evaluated in chemical (formalin and capsaicin) and thermal (hot plate) induced nociception or carrageenan-induced inflammation in mice. Decoction (at 10, 30, or 100 mg/kg doses) significantly reduced formalin- or capsaicin-induced nociception. All doses also demonstrated an antinociceptive effect in the hot plate model increasing the time the animal spent in responding to thermal signal. Naloxone partially reversed the antinociceptive effect. An anti-inflammatory effect was observed since a reduction in cell migration, protein extravasation interleukin-1, and tumor necrosis factor production induced by carrageenan in the subcutaneous air pouch was quantified. Metabolomic analyses showed a predominance of phenolic substances, mainly flavonoids and chlorogenic acids. The literature showed that these two groups have significant anti-inflammatory and analgesic activity, and chemical data corroborate the pharmacological results observed.

Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors.

Cancers are complex multi-genetic diseases that should be tackled in multi-target drug discovery scenarios. Computational methods are of great importance to accelerate the discovery of multi-target anticancer agents. Here, we employed a ligand-based approach by combining a perturbation-theory machine learning model derived from an ensemble of multilayer perceptron networks (PTML-EL-MLP) with the Fragment-Based Topological Design (FBTD) approach to rationally design and predict triple-target inhibitors against the cancerrelated proteins named Tropomyosin Receptor Kinase A (TRKA), poly[ADP-ribose] polymerase 1 (PARP-1), and Insulin-like Growth Factor 1 Receptor (IGF1R). We extracted the chemical and biological data from ChEMBL. We applied the Box- Jenkins approach to generate multi-label topological indices and subsequently created the PTML-EL-MLP model. Our PTML-EL-MLP model exhibited an accuracy of around 80%. The application FBTD permitted the physicochemical and structural interpretation of the PTML-EL-MLP model, thus enabling a) the chemistry-driven analysis of different molecular fragments with a positive influence on the multi-target activity and b) the use of those favorable fragments as building blocks to virtually design four new drug-like molecules. The designed molecules were predicted as triple-target inhibitors against the aforementioned cancer-related proteins. Our study envisages the capabilities of combining PTML modeling with FBTD for the generation of new chemical diversity for multi-target drug discovery in oncology research and beyond.

Advancements and Challenges in Chemoinformatics: From Drug Discovery to Natural Products Research

Chemoinformatics, an interdisciplinary field combining chemistry, computer science, and information technology, is revolutionising scientific research by using computational methods to analyse, interpret, and predict chemical and biological data. This review explores its pivotal role across drug discovery and natural product research, highlighting key methodologies and challenges. It is critical in drug discovery because it expedites the identification and optimization of drug candidates through techniques such as virtual screening, molecular docking, and quantitative structure-activity relationship (QSAR) studies. It also facilitates the integration of computational chemistry with experimental validation, improving predictions iteratively. Chemoinformatics helps with managing databases, virtually screening bioactive compounds, and figuring out structures through molecular dynamics simulations and metabolomics in the field of natural products research. These tools enable researchers to explore the therapeutic potential of indigenous medicinal plants and other natural sources, facilitating the discovery of novel bioactive molecules with potential pharmaceutical applications. However, challenges such as data quality, computational resources, and ethical considerations persist, particularly in regions with limited infrastructure and expertise. The integration of machine learning and big data analytics promises to further enhance predictive modelling and accelerate discoveries in chemoinformatics. Keywords: Chemoinformatics, Drug Discovery, Natural Products, Research

Experimental and Computational 77Se NMR Spectroscopic Study on Selenaborane Cluster Compounds.

Calculated and measured 77Se nuclear magnetic resonance (NMR) chemical shift data on a diverse collection of 13 selenaborane cluster compounds, containing a total of 19 selenium centers, reveals a correlation between chemical shifts and the intracluster coordination of selenium atoms within their borane frameworks. A plot of the measured against calculated 77Se NMR chemical shifts shows an approximately linear relationship that can serve as a predictive tool in assessing the chemical shift range in which a selenium vertex from a particular compound might be expected to be found, thereby reducing expensive experimental time. Furthermore, the relative chemical shifts between selenium vertices in clusters containing more than one selenium atom are consistent across the range, thus allowing the assignment of the selenium resonances with a high degree of confidence even in relatively low-level density functional theory calculations. A new macropolyhedral 20-vertex selenaborane Se2B18H20 (A) is also reported.