📄 Category

chemistry

1695 papers

📄 chemistry

Class-Specific HPTLC Fingerprinting of Triterpenoid Saponins and Protoberberine Alkaloids: A Comparative Standardization Model for Gymnema sylvestre and Berberis aristata Hydroalcoholic Extracts

This study establishes reproducible, class-specific HPTLC fingerprinting methods for the qualitative standardization of hydroalcoholic extracts of *Gymnema sylvestre* and *Berberis aristata*, successfully resolving and identifying key triterpenoid saponins and protoberberine alkaloids to ensure batch-to-batch identity confirmation for these co-formulated antihyperglycemic herbs.

Shivaprasad Hudeda, Spandana Malatesh2026-08-28
📄 chemistry

A novel chloride and dicyanamide bridged multinuclear copper(I/II) complex derived from N’-(pyridin-2-ylmethylene)benzohydrazide: Crystal structure and antibacterial activity

A novel mixed-valence copper(I/II) complex featuring a unique one-dimensional framework bridged by chloride and dicyanamide ligands was synthesized, structurally characterized, and demonstrated enhanced antibacterial activity against bacterial strains compared to its free hydrazone ligand.

Zhong-Lu You, Zheng-Wei Wu, Hao-Jie Yuan, Hao-Dong Zhang, Jia-Yan Dai, Lv-Shan Zhou2026-08-28
📄 chemistry

Identification of Zeolite Frameworks from limited X-ray Diffraction patterns using a machine learning approach

This paper presents a physics-informed machine learning framework that successfully identifies zeolite frameworks from limited and imperfect experimental X-ray diffraction patterns by combining realistic data augmentation with multi-scale convolutional neural networks, thereby bridging the simulation-to-experiment gap and enabling automated analysis in resource-limited research environments.

Michael Yeboah, Linus Kweku Labik, Athanasius Christopher Kojo Amuzu, Steven Yirenkyi, Yakubu Seidu Bubaki, Mohammed Abd (…)2026-08-28
📄 chemistry

Reliability-aware multimodal prioritization of natural-product candidates against Candida albicans using gray-zone MIC modeling and applicability-domain analysis

This study presents a reliability-aware, multimodal deep learning workflow that integrates standardized MIC data with uncertainty quantification and gray-zone modeling to effectively prioritize and validate natural-product candidates against *Candida albicans* for experimental follow-up.

zixuan you, yuhao yu, bin xie, linjing zhao, kaiyu wang, qingrng li2026-08-28
📄 chemistry

Towards Generalizable and Evidential Nuclear Magnetic Resonance-Based Molecular Structure Elucidation via Large Language Model Agent

The paper introduces NMRAgent, an evidential reasoning agent powered by large language models that overcomes the interpretability and generalizability limitations of current AI methods in NMR-based molecular structure elucidation by combining database retrieval, de novo generation, and spectral verification to achieve superior accuracy on novel scaffolds and successfully identify unknown natural products.

Jun Xia, Zheng Fang, Chen Yang, Yusen Tan, Yunpeng Zhao, Fanjie Xu, Hongxin Xiang, Hanyu Sun, Hanyu Gao, Xiaojian Wang (…)2026-08-27
📄 chemistry

Novel 1,4-Dihydropyridine–1,3,4-Oxadiazole Hybrids as Potential Anticonvulsant Agents: Microwave-Assisted Synthesis, In Silico Studies, And Biological Evaluation

This study reports the microwave-assisted green synthesis, in silico validation, and biological evaluation of novel 1,4-dihydropyridine–1,3,4-oxadiazole hybrids, identifying compound DP01 as a highly potent and safe anticonvulsant candidate that outperforms the standard drug phenytoin in binding affinity and seizure protection.

Dinesh Rishipathak, Hemant Chikhale, Pallavi Wankhede, Shraddha Gupta2026-08-27
📄 chemistry

Evaluation of the Enhanced Constrained Rod Casting Test for Hot Tearing of 7xxx Aluminium Alloys

This study validates the Enhanced Constrained Rod Casting (ECRC) test for wide-freezing-range 7xxx aluminium alloys by demonstrating that while crack-width scores lack statistical significance, fracture location statistics and peak contraction loads provide repeatable and reliable metrics for assessing hot tearing susceptibility when short and long rods are interpreted separately.

Zheng Gong, Qing Yu, Lianjian Wen, Mingjun Peng, Jianjun Yao, Hongmei Yang, Mengnie Li2026-08-27