JBCS

Design and synthesis of novel ergosterol peroxide derivatives as apoptotic inducers through mitochondria-related pathways.

Electrospun polyvinyl alcohol (PVA) nanofibrous mats with poly(amidoamine) (PAMAM) dendrimers and ibuprofen were developed and characterized. The nanofibrous mats demonstrated controlled drug release, which indicates their potential for advanced drug delivery applications.

Benzimidazole derivatives were identified as potential cruzain (Cz) inhibitors through molecular modelling.

This study employs supervised learning methods, including Partial Least Squares Discriminant Analysis (PLS-DA) with bootstrap resampling and Support Vector Machine (SVM) ensemble, to analyze biogenic volatile organic compounds (BVOCs) emissions in the Atlantic Forest, achieving high classification accuracy.

A model molecule tetradecanoic (myristic) acid was pyrolyzed under inert atmosphere in the presence of fresh and equilibrium Fluidized Catalytic Cracking (FCC) catalysts, containing two different levels of rare earth. Deoxygenated molecules were produced, potential precursors for green gasoline, kerosene and diesel production.

Silver-dichloroquinoline complexes have been prepared and their spectroscopic, structural and mycobactericidal properties against Mycobacterium tuberculosis H37Rv (ATCC 27294) have been determined.

A chemical feature-based pharmacophore model for cyclooxygenase-1 (COX-1) was developed to virtually screen nine commercial databases, yielding 807 potential hits. Following molecular docking, compounds with binding affinities between ‒11.27 and
‒10.47 kcal mol^-1 were identified, and four were selected for further analysis through molecular dynamics (MD) simulations, indicating their potential as lead compounds to modulate COX-1 activity in neuroinflammation.

Exploring the native fruits of Brazil, cagaita and mamacadela, to uncover their potential for diverse applications.

Novel functionalized microspheres with trimercaptotriazine (TMT) groups based on poly(styrene-co-divinylbenzene) (PS-DVB), with and without polystyrene brushes, were synthesized, characterized, and compared for TMT group content. The surface-initiated atom transfer radical polymerization (SI-ATRP) efficiency was compared under different surface initiations.

An analysis of the relationship between fatty acids, chlorophyll, and RGB (red, blue, green) channels to identify the adulteration of extra virgin olive oil with soybean oil.

Full voltammogram analysis through machine learning for enhanced detection in electrochemical immunosensors.

The phytophatogenic fungus Colletotrichum gloeosporioides, isolated from papaya, cultured on potato dextrose agar (PDA), subsequently up-scaled in rice medium, produced new derivatives of colletotricandins 2 and 3 as well as thielavins 4 and 5, along with other known metbolites.

The chemical composition of essential oils isolated from the species Cinnamomum verum and Ocotea catharinensis (Lauraceae) was characterized, followed by evaluations of activity against multidrug-resistant (MDR) bacteria and seasonal effects.

Lamotrigine pharmacokinetics was assessed using an ultrafast laser diode thermal desorption coupled with mass spectrometry (LDTD-MS/MS) method, which bypasses high-performance liquid chromatography (HPLC) separation and provides reliable results in 10 s per sample.

Tropospheric ozone (O₃) formation in Itaperuna-RJ, is driven by the hot climate, pollutant-trapping valleys, and BTEX (benzene, toluene, ethylbenzene, and xylenes) emissions, posing health and climate risks.

Molecules from the QM-symex database are converted to SMILES (simplified molecular input line entry system) and stored in a new QM-symex-modif dataset with their target properties. The data is processed and used in machine learning models to develop predictive models for photophysical properties.

Extraction of active compounds from Pereskia aculeate leaf.

Aflavinine alkaloids from Aspergillus sp. show potential as Gram-positive bacterial inhibitors, possibly targeting Bacillus inosine-5'-monophosphate dehydrogenase (IMPDH), as indicated by docking, dynamics, and density functional theory (DFT) analyses.

Geranyl acetone and geranyl acetate, produced exclusively by female Loxosceles intermedia recluse spiders, of medical interest, have been found to be more attractive to males compared to females.

Promising tool for the electroanalysis of coexisting contaminants like isoproturon (ISO) and para-nitrophenol (p-NP) in environmental samples. Square wave voltammetry and glassy carbon electrode guarantee the simultaneous determination with accuracy and proper selectivity.

This voltammetric study on 14 food matrices explored the different parameters using different extraction media and techniques. The results elucidate the electrochemical behavior of the matrices under different analytical conditions and indicate the presence of antioxidant compounds in all analyzed samples.

The heterogeneous photocatalysis process, involving a combination of semiconductors, maximizes the efficiency of dye removal in aqueous solution.

The blood composition imbalance following coronavirus disease (COVID-19) causes a systematic change in impedance, which can be modelled by multivariate analysis.

Application of machine learning and computational tools to predict antileishmanial activity, emphasizing the synergy of computational and experimental methods in developing novel therapeutic agents.

This study utilizes Quantitative Structure-Activity Relationship (QSAR)-based machine learning models, validated with bioactivity data median inhibitory concentration (IC₅₀) of compounds against Trypanosoma brucei and Trypanosoma cruzi, for screening Food and Drug Administration (FDA)-approved compounds as candidates for repurposing in the treatment of both trypanosomiases.

Design, synthesis and biological evaluation of compound 9c: a novel glutaminase 1 inhibitor.

Nanosized γ-aluminum oxide was used as effective dispersive solid-phase extraction sorbent to pesticides multi-residue analysis in cereal grains by gas chromatography-orbitrap mass spectrometry analysis.

Nanoemulsions based on Piper tuberculatum essential oil showed toxicity against the crop pest Bemisia tabaci similar to the commercial insecticide.

A review of white rot fungi as a promising alternative for the treatment of industrial effluents containing dyes.

In this work, we propose a protocol for identifying potential biological targets against Leishmaniasis, detecting their binding sites taking into account the flexibility of these proteins and their physicochemical characteristics for the appropriate coupling of bioactive peptides, thus helping with the treatment of Leishmaniasis.

De novo design of a new lead compound with potential inhibitory effect on monkeypox virus F13 protein (VP37) by deep reinforcement learning and structure-based drug design.

The influence of the circadian rhythm and hydrodistillation time on the content and chemical composition of the essential oils from the leaves of Callistemon viminalis was evaluated, as well as their antifungal activity.

Formation of nitrogen contamination during ozone production in a dielectric barrier discharge (DBD) cell fed with wet air ambient.

This work describes a new, simple, and green solvent- and metal-free method for the C-C bond formation reaction between sodium 1,2-naphthoquinone-4-sulfonate and tertiary anilines via mechanochemistry. Additionally, a computational study was carried out to investigate the mechanism.

An effective domino vinylogous Michael-cyclization has been established for the synthesis of multifunctionalized cyclohexa-1,3-dienes with strong growth inhibition on Fusarium graminearum (F. graminearum).

A non-destructive, quick analytical method that employs a portable near-infrared (NIR) spectrophotometer and data-driven soft independent modeling of class analogy (DD-SIMCA) for freshness authentication of quail eggs under controlled storage conditions.

Machine learning combined with virtual screening has enabled the discovery of a significant variety of molecules exhibiting high affinity with shikimate kinase. Subsequent evaluation through molecular dynamics and free energy calculations has facilitated the identification of potential inhibitor candidates.

Potassium is essential for plant growth and productivity, being necessary to control it in soil. Simple, low-cost, and portable methods for available potassium quantification in soil are required for a rapid response to decide on supply correct K doses.

Machine learning and multivariate statistical analyses identified molecular features correlated with biological activity of phenylpropanoid against Trypanosoma cruzi.