ChemistryOpen最新文献

G protein-coupled receptor family C, group 5, member D (GPRC5D), a member of the G protein-coupled receptor (GPCR) family, has recently emerged as a promising target for immunotherapy in hematologic malignancies, particularly multiple myeloma. However, no systematic virtual screening studies have been conducted to identify small-molecule inhibitors targeting GPRC5D. To address this gap, a multistep computational screening strategy is developed that integrates Protein−Ligand Affinity prediction NETwork (PLANET), a GPU-accelerated version of AutoDock Vina (Vina-GPU), molecular mechanics/generalized born surface area (MM/GBSA), and an online tool for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) property prediction (admetSAR 3.0), complemented by molecular dynamics (MD) simulations and absolute binding free energy (ABFE). From an initial library of 8,617 compounds, four candidates (compounds 1, 2, 7, and 8) are prioritized. Among them, compound 2 shows relatively strong binding affinity (MM/GBSA ΔG = −79.8 kcal mol⁻¹, ABFE = −9.0 kcal mol⁻¹) and high drug-likeness (quantitative estimate of drug-likeness = 0.670). MD simulations confirm its stable salt bridge interactions with key residues ASP238 and ASP239. This study proposes a systematic virtual screening workflow to facilitate the discovery of GPRC5D-targeted therapeutics.

The Front Cover image highlights the performance of hydrothermal VOPO₄ 2H₂O anodes using eco-friendly aqueous binders—CMC, PAA, and their CMC-PAA blend—compared to conventional PVDF. The CMC-PAA binder ensures strong adhesion, uniform material distribution, and stable SEI formation, enabling enhanced cycling stability and lithium-ion diffusion for sustainable battery manufacturing. More details are available in the Research Article by Artur Tron and co-workers (DOI: 10.1002/open.202500102).

Fibigia clypeata (L.) Medik, a member of the Brassicaceae, has been the subject of limited research on its pharmaceutical and medicinal properties. This study aims to evaluate the phytochemical, antimicrobial, and antimyeloma properties of F. clypeata extracts and detail these results in silico analyses. The minimum inhibitory concentration (MIC) of F. clypeata extracts was determined using dilution methods, and antimyeloma activity was determined using an MTT (3-(4,5-dimethylthiazol-2-yl)−2,5-diphenyl-2H-tetrazolium bromide) assay. The findings were evaluated by in silico analyses and correlated with the results of liquid chromatography-high-resolution mass spectrometry. The inhibitory effect of the water extract (MIC is 15 mg mL^-1 against bacterial strains; MICs are between 7.5 and 3.75 mg mL^-1 against Candida strains) was determined to be more potent than methanol extract (MIC is 60 mg mL⁻¹ against bacterial strains; MICs are between 30 mg/mL and 7.50 mg mL⁻¹ against Candida strains). Molecular docking findings revealed that cyanidin 3-rutinoside chloride showed the highest binding affinity to Staphylococcus aureus MurB, Candida parapsilosis, and Candida albicans dihydrofolate reductases and the antitumor target human epidermal growth factor receptor protein. Based on MTT results, F. clypeata extracts significantly decreased cell viability dose-dependently in three human MM and noncancerous MCF10A cell lines. F. clypeata harbor valuable antimicrobial and moderately anticancerogenic compounds.

Ebola virus (EBOV), one of the deadliest diseases, is responsible for infecting individuals with hemorrhagic fever syndrome, which remains an ongoing worldwide health concern. The extremely deadly nature and virulence of EBOV illness illuminate the imperative need to evolve effective curative agents. Viral protien (VP35) acts as an Achilles heel for EBOV reproduction and also interacts with numerous human proteins, which leads to impairing the immune system. Herein, the DrugBank database, containing >14000 investigational and approved drugs, is mined to hunt prospective inhibitors toward VP35 utilizing various computational approaches. Docking technique performance is initially validated to predict the VP35-inhibitor binding pose upon the accessible experimental data. Molecular dynamics simulations (MDS) are then conducted in triplicate on the top potent drug candidates, followed by binding energy (ΔG_binding) estimations using molecular mechanics/generalized Born surface area (MM/GBSA) approach. Upon MM/GBSA//250 ns MDS, DB14875 and DB07800 revealed better binding energy against VP35 than 1D9, reference inhibitor, with ΔG_binding values of −36.6, −35.6, and −29.3 kcal mol⁻¹, respectively. Post-MD analyses demonstrate great stability for the identified drug candidates complexed with VP35 over 250 ns MDS. Ultimately, the density functional theory computations are executed, and their outcomes elucidate favorable molecular reactivity of the identified drug candidates. Conclusively, these findings suggest promising inhibitors for VP35, warranting further experimental assays.

Herein, the performance of nickel-oxide-modified graphite felts as electrode materials for Fe/Cr liquid flow batteries is investigated by combining density functional theory and experiments. The results show that the adsorption of NiO on Fe/Cr ions is more stable than that on graphite felt, and more electrochemically active sites are provided. The charge transfer after adsorption is larger, which is more conducive to the redox reaction during the charging and discharging processes. Finally, the experimental results further prove that the first discharge capacity of the nickel oxide-modified graphite felt reaches 22.0 Ah L$$, which is much higher than that of the unmodified graphite felt (12.4 Ah L$$). In addition, its energy efficiency could reach up to 59.5%, which is 27.3% higher than that of the original electrode.

This special collection offers articles based on exotic molecules and clusters. These articles provide the current research status and applications of the exotic species.

A regioselective protocol is developed and validated for the synthesis of pyrazolo[3,4-d]thiazoles and polycyclic-fused thiazoles through the reactions of 2-[((E)-benzylidene)hydrazono]-5-[(Z)-4-methoxybenzylidene]thiazolidin-4-one with hydrazine derivatives or heterocyclic amines, respectively. The products are confirmed by spectral and elemental analyses. Density functional theory studies, including frontier molecular orbital analysis, local reactivity indices, and molecular electrostatic potential mapping, explain the observed regioselectivity and support a proposed reaction mechanism. Molecular docking shows that several derivatives (e.g., 6c, 6d) have strong binding to S. aureus, E. coli, and topoisomerase IIα, with energies comparable to standard drugs. Absorption, distribution, metabolism, excretion, and toxicity predictions indicate good oral bioavailability, low blood–brain barrier permeability, and acceptable safety, suggesting these compounds as promising antibacterial and anticancer candidates.

Aldose reductase (ALDR) is a critical protein involved in the pathogenesis of diabetic complications such as retinopathy, neuropathy, and nephropathy. Due to the activation of inflammatory and cytotoxic pathways under hyperglycemic conditions, ALDR has become an important target for therapeutic development. Currently, available drugs such as epalrestat and ranirestat are suboptimal due to factors such as toxicity and low solubility. In this study, a structure-based approach was used to screen the PubChem database to identify novel ALDR inhibitors with a Tanimoto coefficient greater than 0.8 with the structural frameworks of epalrestat and ranirestat. A systematic virtual screening, including molecular docking, drug-likeness assessment, and molecular dynamics (MD) simulations, revealed two promising candidates, PubChem CIDs: 45110135 and 58643777. These compounds showed higher binding and selectivity toward ALDR than epalrestat and ranirestat in docking studies. MD simulations supported the stability and preferred dynamics of their interactions with ALDR. These findings suggest that compounds CID:45110135 (N-[3-fluoro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide) and CID:58643777 ([(5Z)-4-oxo-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]phenyl]methylidene]−1,3-thiazolidin-3-yl]propanoic acid) might have the potential to be lead compounds for the development of new drugs for diabetic neuropathy after required validation.

This image depicts a hydrogen fuel cell ecosystem, showing the complete cycle from renewable energy production to zero-emission transportation. Solar panels generate electricity to power electrolysis, splitting water (H₂O) into hydrogen (H₂) and oxygen (O₂). The produced hydrogen fuels a clean vehicle at a refuelling station, illustrating a sustainable hydrogen energy technology. More information can be found in the Review by S. Akin Olaleru, Nithyadharseni Palaniyandy, Bhekie B. Mamba, and Bonex W. Mwakikunga (DOI: 10.1002/open.202500181).

In this work, a simple method for the preparation of N-alkylated amino acid surfactants in 1–2 steps is reported. These products perform comparably to existing ionic surfactants, with N-tetrahydrogeranylated serine having a critical micelle concentration (CMC) of only 7.4 mmol·L⁻¹. The suite of multiply charged surfactants generally possesses CMCs comparable to existing ionic surfactants. Further, their synthesis is simple, high-yielding, scalable, and does not require complex purification. The most hydrophobic surfactant (N-geranylated glycine) was found to have a log n-octanol-water partition coefficient (P_ow) of 1.6 (indicating low bioaccumulative potential), and a single-step product (N-geranylated aspartic acid) was assessed for detergency potential via swatch testing.