Cytotoxic Lignan and Flavonoid Derivatives from the Branches of .

An investigation of a cytotoxic MeOH extract of the branches of , collected in Vietnam, led to the isolation of four new compounds (-). Two of these, isolated from a CHCl-soluble partition, were characterized as the furofuran-type neolignans, beilschmiedianins A ()[(7,7,8,8',8″)-4',4″,9''-trihydroxy-3,5,3',3''-tetramethoxy-4,8''-oxy-7,9':7'9-diepoxy-8,8'-sesquilignan-7''-one)] and B () [(7,7',7″,8,8',8″)-9″-feruloyl-4',4''-dihydroxy-3,5,3',3''-tetramethoxy-4,8″-oxy-7,9':7',9-diepoxy-8,8'-dilignan-7″-ol]. In turn, the flavonoid glycosides and were obtained from an EtOAc-soluble partition and were assigned as (2,3)-dihydrokaempferol-5--β-l-arabinosyl-(2→1)-α-l-rhamnopyranoside and (2,3)-dihydrokaempferol-5--β-l-arabinopyranoside, respectively.

Role of Charge Patterning and Hydrophobicity in Peptide-Based Complex Coacervates.

Complex coacervation has emerged as a powerful model for studying the self-assembly of intrinsically disordered proteins (IDPs) in biological condensates in cells. We characterized the phase behavior and rheology of coacervates formed from peptides with regular repeating sequences to examine the effects of charge patterning and hydrophobicity on coacervate stability and material properties. Our results show that increasing the size of charged blocks enhances salt resistance via electrostatic cooperativity, while incorporating small hydrophobic segments further stabilizes coacervates and increases viscosity through hydrophobic clustering.

Undescribed Alkamides From Echinacea purpurea and Echinacea angustifolia: Chemical Composition and Anti-inflammatory Activity.

Echinacea products are among the most widely used herbal supplements in the United States, primarily valued for their purported alleviation of common cold symptoms. Herein, we report the isolation and characterization of eight alkamides including two new ones (1 and 2) from the roots of two Echinacea species: E. purpurea (1, 3, and 4) and E.

Reply to Keles et al. Comment on "Dalboni da Rocha et al. Artificial Intelligence for Neuroimaging in Pediatric Cancer. 2025, , 622".

We thank the readers for their thoughtful reading of our review, "Artificial Intelligence for Neuroimaging in Pediatric Cancer", and for their interest in discussing aspects of segmentation performance metrics [...

Prediction and assessment of energetically-favored binding orientation of cannabidiol at hNav1.1 channel using all-atom molecular dynamics simulations.

Epilepsy is a debilitating condition affecting ∼65 million people globally, with ∼3.4 million cases in the United States alone. Cannabidiol (CBD) has shown promise in treating drug-resistant epilepsy, and there are some experimental indications that its effects result from modulation of the human voltage-gated sodium channel 1.

Astracondensatol D: A 6/6/5/6 Cycloartane Triterpenoid from .

Astracondensatol D (), a pentacyclic triterpenoid featuring an uncommon 6/6/5/6-fused ring system, along with its precursor astracondensatol E (), and two simplified 20(27)-octanorcycloastragenol derivatives ( and ) were isolated from for the first time. Classical NMR spectroscopic data, integrated with NMR and DP4+ calculations, unambiguously determined their absolute stereostructures. X-ray crystallography provided independent confirmation of the structure of compound .

Enhanced Production of Anti-Inflammatory and Antibacterial Prenylated Isoflavonoids in Pigeon Pea () Hairy Root Cultures.

Isoflavonoids possess various health benefits such as antioxidant, anti-inflammatory, antibacterial, and pro-apoptotic properties. This study aimed to develop a sustainable method for producing isoflavonoids using pigeon pea hairy root cultures via transformation. The cultures were treated with methyl jasmonate, methyl-β-cyclodextrin, hydrogen peroxide, and magnesium chloride for 192 h, resulting in the production of three new prenylated isoflavonoids─cajaisoflavanone A, cajaisoflavanone B, and cajasan─along with five known isoflavones, genistein, 2'-hydroxygenistein, isowighteone, eriosemaone D, and allolicoisoflavone A.

Artificial Intelligence for Neuroimaging in Pediatric Cancer.

Background/objectives: Artificial intelligence (AI) is transforming neuroimaging by enhancing diagnostic precision and treatment planning. However, its applications in pediatric cancer neuroimaging remain limited. This review assesses the current state, potential applications, and challenges of AI in pediatric neuroimaging for cancer, emphasizing the unique needs of the pediatric population.

Catechin, taxifolin, and proanthocyanidin derivatives from Entada elephantina rhizome and their antimicrobial activity assessment.

Twenty-two compounds, predominantly catechin, taxifolin, and proanthocyanidin derivatives, were isolated and characterized from the methanol extract of Entada elephantina tuberous rhizomes. Five taxifolin-based metabolites, elephantinosides A-E (1-5) and one proanthocyanidin, elephantinoside F (19), were previously undescribed. Their structures were elucidated primarily based on 1D- and 2D-NMR and HRESIMS data.

Electrospinning of Self-Assembling Oligopeptides into Nanofiber Mats: The Impact of Peptide Composition and End Groups.

Low-molecular-weight oligopeptides can be electrospun into nanofiber mats. However, the mechanism underlying their electrospinnability is not well-understood. In this study, we used solid-phase peptide synthesis to produce the oligopeptide FFKK, to which the aromatic end-capping groups naphthalene, pyrene, and tetraphenylporphyrin were attached.

Determination of the Negative Allosteric Binding Site of Cannabidiol at the CB1 Receptor: A Combined Computational and Site-Directed Mutagenesis Study.

Cannabinoid receptor 1 (CB1R) has been extensively studied as a potential therapeutic target for various conditions, including pain management, obesity, emesis, and metabolic syndrome. Unlike orthosteric agonists such as Δ-tetrahydrocannabinol (THC), cannabidiol (CBD) has been identified as a negative allosteric modulator (NAM) of CB1R, among its other pharmacological targets. Previous computational and structural studies have proposed various binding sites for CB1R NAMs.

A Combined Approach for Rapid Dereplication of Herb-Drug Interaction Causative Agents in Botanical Extracts-A Molecular Networking Strategy To Identify Potential Pregnane X Receptor (PXR) Modulators in Yohimbe.

Despite promising preliminary biology, natural products isolation efforts may be confounded when the active compound is not isolated during bioassay-guided purification or classical pharmacognostic research investigations. A more rational isolation procedure connecting the polypharmacology of an herb to its individual constituents must be applied to better detect bioactive molecules before tedious analytical steps are considered. While (yohimbe) has been traditionally used in herbal medicine as a general tonic, an aphrodisiac, a performance enhancer, and an integral part of various dietary supplements, the hydroethanolic extract of yohimbe was identified to possess at least 3-4-fold induction of the pregnane X receptor (PXR) at 30 μg/mL, a key nuclear receptor implicated in adverse interactions, .

Polyelectrolyte-Carbon Dot Complex Coacervation.

This Letter presents complex coacervation between the biopolymer diethylaminoethyl dextran hydrochloride (DEAE-Dex) and carbon dots. The formation of these coacervates was dependent on both DEAE-Dex concentration and solution ionic strength. Fluorescence spectroscopy revealed that the blue fluorescence of the carbon dots was unaffected by coacervation.

iso-Guttiferone J and Structure Revision of Guttiferone J from Garcinia gummi-gutta: A Combined Experimental and Integrated QM/NMR Approach.

Many polyprenylated acylphloroglucinols with fascinating chemical structures and intriguing biological activities have been identified as key to phytochemicals isolated from , and related genera. In the present work, two chiral, tautomeric, highly-oxygenated polyprenylated acylphloroglucinols tethered with acyl and prenyl moieties on a bicyclo[3.3.

Six new diterpenoids with anti-inflammatory and cytotoxic activity from Isodon serra.

Diterpenoids occupy an important slot of the natural products diversity space with wide ranges of bioactivities and complex structures, providing potential applications for the development of therapeutics. In this study, we reported four new abietane-type diterpenoids viroxocin B-E (1-4), a new totarane-type diterpenoid viroxocin F (5), and a new sempervirane-type diterpenoid viroxocin G (6) along with four known compounds (7-10), isolated and identified from a widely used Traditional Chinese Medicine, Isodon serra (I. serra).

Phytochemical profiling of ; characterisation and anti-microbial assessment of the isolates.

One undescribed compound, striasinol (), and twelve previously described compounds were isolated from the aerial parts of . Structure elucidation of isolated compounds was achieved by the interpretation of 1D and 2D NMR and HRESIMS data. The absolute configuration () of was ascertained based on GIAO NMR calculations, DP4+ probability analysis, and a comparison of the experimental and calculated specific rotation values.

Cytotoxic leuconoxine-type diazaspiroindole alkaloids isolated from Cryptolepis dubia.

Two leuconoxine-type diazaspiroindole alkaloids, the known compound, (+)-melodinine E (1), and its new analogue, (+)-11-chloromelodinine E (2), were isolated from the stems of Cryptolepis dubia (Burm.f.) M.

Correction: Contact tracing of COVID-19 in Karnataka, India: Superspreading and determinants of infectiousness and symptomatic infection.

[This corrects the article DOI: 10.1371/journal.pone.

Dirigent isoflavene-forming PsPTS2: 3D structure, stereochemical, and kinetic characterization comparison with pterocarpan-forming PsPTS1 homolog in pea.

Pea phytoalexins (-)-maackiain and (+)-pisatin have opposite C6a/C11a configurations, but biosynthetically how this occurs is unknown. Pea dirigent-protein (DP) PsPTS2 generates 7,2'-dihydroxy-4',5'-methylenedioxyisoflav-3-ene (DMDIF), and stereoselectivity toward four possible 7,2'-dihydroxy-4',5'-methylenedioxyisoflavan-4-ol (DMDI) stereoisomers was investigated. Stereoisomer configurations were determined using NMR spectroscopy, electronic circular dichroism, and molecular orbital analyses.

Discovery, Synthesis, and Optimization of 1,2,4-Triazolyl Pyridines Targeting .

The rise in multidrug resistant tuberculosis cases underscores the urgent need to develop new treatment strategies for tuberculosis. Herein, we report the discovery and synthesis of a new series of compounds containing a 3-thio-1,2,4-triazole moiety that show inhibition of () growth and survival. Structure-activity relationship studies led us to identify several potent analogs displaying low micromolar to nanomolar inhibitory activity, specifically against .

Unprecedented Benzoquinone Motifs Reveal Post-Oligomerizational Modification of Proanthocyanidins.

Proanthocyanidins (PACs) are complex flavan-3-ol polymers with stunning chemical complexity due to oxygenation patterns, oxidative phenolic ring linkages, and intricate stereochemistry of their heterocycles and inter-flavan linkages. Being promising candidates for dental restorative biomaterials, trace analysis of dentin bioactive cinnamon PACs now yielded novel trimeric ( and ) and tetrameric () PACs with unprecedented - and benzoquinone motifs (benzoquinonoid PACs). Challenges in structural characterization, especially their absolute configuration, prompted the development of a new synthetic-analytical approach involving comprehensive spectroscopy, including NMR with quantum mechanics-driven H iterative functionalized spin analysis (HifSA) plus experimental and computational electronic circular dichroism (ECD).

Influence of short- and long-term persistence on identification of rainfall temporal trends using different versions of the Mann-Kendall test in Mizoram, Northeast India.

Investigating the temporal dynamics of rainfall in a changing climate, especially in rainfed agriculture regions, is crucial for analyzing climate-induced changes and offering adaptation options. Since Mizoram experiences unfavorable impacts of rain nearly every year, the region rainfall has been altering over the years, and vital climatic activity is becoming uncontrollable. The current study is primarily concerned with the changing trend of rainfall over Mizoram, which includes both short-term persistence (STP) and long-term persistence (LTP) of rainfall in seasonal and annual time series of rainfall overseeing for the period of 25 years of daily average rainfall from 1996 to 2020 collected collectively from the seven stations over the study area of Mizoram.