2026-04-01
Qiuye Liu, Haili Tang, Ping Xie, Junmei Huang, Yajie Zuo, Min Wen
IntroductionPoria cocos, a fungus recognized for both its edible and medicinal properties, is highly valued for its bioactive effects, such as immune modulation, improvement of digestive function, inflammation reduction, and enhancement of sleep quality. Typically, three parts of Poria cocos --Poria, Poriae cutis, and Poria cum radice pini --are utilized in functional foods. MethodsThis research applied Gas Chromatography -Ion Mobility Spectrometry (GC-IMS) alongside chemometric techniques to compare the volatile organic compounds (VOCs) present in these three sections. Analytical methods including Principal Component Analysis (PCA), Cluster Analysis (CA), Euclidean Distance Analysis, and Partial Least-Squares Discriminant Analysis (PLS-DA) were used. ResultsThe study identified 104 VOCs, predominantly aldehydes, ketones, alcohols, and terpenoids. Among them, PC-01 and PC-03 contain two compounds that PC-02 lacks, and PC-02 and PC-03 contain ten compounds that PC-01 lacks. Furthermore, 3-octanone and 4-methyl-3-penten-2-one are unique to PC-02, while β-Ocimene, 1,8-cineole, 2-methyl-2-pentenal, and Sabine are unique to PC-03. The findings lay the groundwork for the precise application of specific parts of Poria cocos in dietary and medicinal contexts. Conclusion In particular, the study helps to clarify the biochemical factors contributing to the anxiolytic effects of Poria cum radice pini, such as L-Perillaldehyde, which is a neuroactive compound, and linalool, which is recognized for its anti-anxiety, anti-tumor, sedative, and hypnotic properties. This study thereby supports targeted innovations in the development of health products from various parts of Poria cocos.
DOI: 10.3389/fchem.2026.17773812026-03-31
Mansour S. Alturki, Reem A. Alkhodier, Abdulaziz H. Al Khzem, Ohood K. Almuzaini, Saad M. Wali, Khalid N. Aldosarry, Abdulaziz A. Halawi, Mohammed F. Aldawsari, Wajin R. Alruwili, Mohamed S. Gomaa
Background/ObjectivesNon-small cell lung cancer (NSCLC) is a leading cause of cancer-related death globally. Resistance to third-generation epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors, particularly due to the C797S mutation, poses a significant clinical challenge. This study utilized a comprehensive multiphase computational drug repurposing approach to discover FDA-approved medications that may be effective against the EGFR C797S mutation.MethodsA library of 1,650 compounds from the ZINC15 database was subjected to shape-based screening, followed by hierarchical molecular docking using high-throughput, standard precision, and extra-precision methods. The top candidates were further analyzed using MM-GBSA binding free-energy calculations, covalent docking simulations, and three 300-ns molecular dynamics simulations to evaluate the binding stability and interaction persistence under dynamic conditions.ResultsAmong the evaluated compounds, doripenem, norgestrel, oxymetholone, norethisterone, and ertapenem exhibited high docking scores and consistent interactions with crucial hinge-region residues, such as MET-793 and mutant SER-797, within the ATP-binding site. Through molecular dynamics analyses, ertapenem and oxymetholone were identified as the most stable complexes, exhibiting minimal root-mean-square deviation fluctuations and maintaining hydrogen-bond networks similar to that of the reference inhibitor osimertinib.ConclusionThese findings suggest that ertapenem and oxymetholone are promising structurally unique scaffolds for targeting osimertinib-resistant EGFR C797S–driven NSCLC. While experimental validation is necessary, this study provides a computational framework for swift drug repurposing and lays a rational foundation for future biochemical evaluation and structure-guided optimization of next-generation EGFR inhibitors.
DOI: 10.3389/fchem.2026.17539112026-03-27
Haifa E. Alfassam, Amira S. Diab, Sarah I. Othman, Hanan M. Alharbi, Hassan A. Rudayni, Ahmed A. Allam, Osman Abdelghany, Mostafa R. Abukhadra
This study investigates phosphate adsorption using exfoliated serpentinite produced by intercalation with potassium nitrate (KN/SP), urea (U/SP), and potassium acetate (KC/SP), with emphasis on performance, mechanism, and realistic applicability. All modified adsorbents showed strongly improved phosphate uptake, reaching maximum capacities of 127.85 mg g-1 (KN/SP), 154.18 mg g-1 (U/SP), and 183.54 mg g-1 (KC/SP), confirming the advantage of acetate-assisted exfoliation. Kinetic behavior followed the pseudo-first-order model, indicating rapid, surface-controlled adsorption. Equilibrium was best fitted by the Langmuir isotherm, supporting monolayer adsorption on energetically uniform sites. Statistical physics modeling provided steric and energetic descriptors, revealing high densities of accessible sites (Nm = 39.22–63.51 mg g-1), with KC/SP showing the highest site density. The number of adsorbed species per site (n ≈ 4) suggests multisite/multidocking adsorption via cooperative interactions with multiple surface functionalities. Adsorption energies (<25 kJ mol-1) are consistent with a physisorption-dominated mechanism (electrostatic attraction, ion–dipole interactions, and hydrogen bonding), in line with the observed fast uptake and suggesting that regeneration and long-term reusability may be feasible; these latter aspects are inferred from adsorption energetics rather than directly demonstrated by extended regeneration tests in this work. Matrix effects were evaluated using competing anions (SO42-, NO3−, HCO3−) and coexisting metals (Pb2+, Cu2+, Cd2+, Zn2+), showing only limited suppression. Validation in authentic Lake Qarun water confirmed robust phosphate removal, particularly for KC/SP, highlighting its potential as a scalable adsorbent for complex waters.
DOI: 10.3389/fchem.2026.17915652026-03-26
Tingting Chen, Fengqin Wang
Over the past decade, significant progress has been made in the study of pillar [n]arenes; however, the development of their analogs remains underexplored, offering new opportunities for the discovery of functional materials. In this work, a luminescent thiophene-extended pillar [6]arene (TPExP6) featuring a π-rich cavity was designed and synthesized from 2,5-dibromothiophene and (4-formylphenyl)boronic acid via a five-step procedure with an overall yield of approximately 9.8%. This molecule combines an extended π-conjugated cavity with strong intrinsic emission, enabling it not only to form stable host–guest complexes with nitrobenzene derivatives for the effective removal of persistent nitroaromatic pollutants from water but also to be applied in tumor cell imaging. This achievement substantially advances the application of macrocyclic compounds in environmental protection and biomedical materials.
DOI: 10.3389/fchem.2026.17991832026-03-25
Weijing Zhang, Wei Liao, Shuangxiu Tan, Di Zhao, Jing Yao, Weiyu Chen, Jing Zhang, Yuanyuan Xie
IntroductionGouty arthritis is characterized by the deposition of monosodium urate crystals, which drive not only joint inflammation but also progressive bone erosion and structural damage. Existing therapeutic strategies remain limited by poor local bioavailability and inadequate protection of bone tissue. Hydrogel drug delivery systems offer significant potential for localized gout therapy. However, the co-delivery of anti-inflammatory and urate-lowering agents using hydrogel platforms remains largely unexplored.MethodsIn this study, we propose a novel ultrasound-responsive hydrogel microcarrier (DXM/UOX@MPs) fabricated via microfluidic electrospray, composed of a sodium alginate/N-isopropylacrylamide (NIPAM) double network and co-loaded with dexamethasone (DXM) and urate oxidase (UOX). The microcarriers were designed to be administered intra-articularly and evaluated in gouty rat models. Mechanistically, DXM is slowly released for long-term anti-inflammation, while high-frequency ultrasound triggers NIPAM contraction to release UOX for targeted uric acid degradation.ResultsIn gouty rat models, combined therapy with DXM/UOX@MPs and ultrasound achieved superior efficacy. We observed a significant reduction in joint swelling and inflammation in the affected joints. Furthermore, combining the treatment with the inherent cartilage-protective properties of the hydrogel matrix offered a strong protective effect that successfully safeguarded both cartilage and bone from damage.DiscussionThis synergistic strategy addresses key clinical drawbacks, such as poor local bioavailability and inadequate bone tissue protection. By effectively combining sustained anti-inflammation and ultrasound-triggered uric acid degradation, it provides a promising therapeutic approach for gout with high clinical application value.
DOI: 10.3389/fchem.2026.18047092026-03-24
Jisu Qin, Qunfeng Luo, Wenyi Wu, Qin Wang, Liangliang Cai, Shuang Wang, Yonghong Zhu
BackgroundResmetirom (MGL-3196), a highly selective thyroid hormone receptor β agonist, is indicated for treating adults with noncirrhotic nonalcoholic steatohepatitis (NASH) exhibiting moderate to advanced liver fibrosis. Related substances are critical factors that directly impact the safety and efficacy of the active pharmaceutical ingredient (API). Therefore, the quantitative detection of related substances in resmetirom is of particular importance.MethodsThis study established a reverse-phase high-performance liquid chromatography (RP-HPLC) for the separation of resmetirom and its related substances. The analysis was performed using an Agilent 5 HC C18 (2) column (250 mm × 4.6 mm, 5 µm) at 35 °C, with detection at 220 nm. A gradient elution method was employed, achieving effective separation of all impurities within a 45-min runtime. The final HPLC method utilized with a mixture of H2O/ACN (90/10, v/v) containing 0.045% TFA as mobile phase A, and ACN as mobile phase B. The gradient elution proceeded as follows: 0–2 min, 10% B→ 10% B; 2–20 min, 10% B→ 50% B; 20–30 min, 50% B→ 54% B; 30–35 min, 54% B→ 54% B; 35–36 min, 54% B→ 10% B; and 36–45 min, 10% B→ 10% B. The rate of flow was 1.0 mL/min. A 10 µL volume was used for the sample injection.ResultsThe method was validated according to International Conference on Harmonization (ICH) guidelines, and the results demonstrated that it possesses good specificity, stability, linearity, precision, repeatability, and robustness. Furthermore, a new degradation product, designated as imp-A, was generated under alkaline degradation conditions in this study. Its chemical structure was elucidated using nuclear magnetic resonance (NMR) and high-resolution mass spectrometry (HRMS), and this compound has been reported for the first time.ConclusionThe RP-HPLC method established in this study is capable of accurately and reliably separating and detecting resmetirom and its related substances. The method is simple to operate and yields dependable results, providing a practical and efficient analytical tool for the quality control of resmetirom and its formulations. This contributes to ensuring the safety and efficacy of the drug product.
DOI: 10.3389/fchem.2026.17950822026-03-20
Ranran Kou, Cong Wang, Ran Wan, Mingliang Su, Heng Xu, Yufeng Fu, Yun Lin, XinHua Song, Yiming Bi, Le Zhao, Junwei Guo, Hongbo Wang, Zechun Liu, Song Yang, Cong Nie
Tobacco is a globally cultivated crop featuring distinct quality variations among leaves from different geographical origins. To develop a rapid, robust, and accurate method for multi-origin traceability, this study employed near-infrared spectroscopy combined with rapid chemical composition analysis to obtain 70 chemical components in samples from nine major tobacco-producing regions in China and four other countries (the United States, Brazil, Zimbabwe, and Zambia). One-way analysis of variance (ANOVA) and hierarchical cluster analysis (HCA) were used to investigate regional chemical differences. Discrimination models were built using a support vector machine (SVM), a backpropagation neural network, and a random forest. The best model was interpreted using permutation feature importance (PFI) to identify key markers for origin discrimination. One-way ANOVA revealed significant differences (p ≤ 0.001), and HCA demonstrated clear regional patterns. The SVM-hybrid kernel achieved the best performance with 97.96% test accuracy and macro-average recall, precision, and F1 scores of 0.9836, 0.9806, and 0.9821, respectively. The PFI algorithm was employed to identify and rank the top 20 key chemical components influencing the geographical origin discrimination. The top ten key components were Fru-Asn, succinic acid, rutin, Fru-Val, sulfate, serine, phosphate, starch, potassium, and Fru-Gly. This study integrated chemometrics, near-infrared, rapid chemical analysis, and interpretable machine learning to accurately distinguish tobacco origins, reveal regional traits, and offer insights into geographical traceability and chemical profiling.
DOI: 10.3389/fchem.2026.1721371