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Cyclo-N : a Novel 5/6 Fused Polynitrogen Anion for High Energy Density Materials.
Adv Sci (Weinh)
January 2025
School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China.
After cyclo-pentazolate anion, a 5/6 fused structure of N is constructed, and four novel nitrogen-rich ionic compounds are assembled on its basis. The results of the quantum calculations revealed an uneven distribution of electrons on cyclo-N , with significant charge density near the N5/N9 atoms and an ADCH charge of -0.425.
View Article and Find Full Text PDFBrucea javanica oil inhibited the proliferation, migration, and invasion of oral squamous carcinoma by regulated the MTFR2 pathway.
Front Oncol
January 2025
Department of Oral and Maxillofacial Surgery, Affiliated Hospital of Jiangxi University of Chinese Medicine, Nanchang, Jiangxi, China.
Introduction: Oral squamous cell carcinoma (OSCC) is one of the most common malignant tumors in oral and maxillofacial region. The development of new chemotherapy agents and new drug combinations may improve patient survival and quality of life, but both surgery and radiotherapy have significant functional side effects and drug resistance, ultimately resulting in a 5-year survival rate of no more than 60% for OSCC patients. Studies have shown that Brucea javanica oil (BJO) extracts have anti-cancer effects against a variety of cancers, but little research has been reported on OSCC.
View Article and Find Full Text PDFMechanism of Radix Bupleuri and Hedysarum Multijugum Maxim drug pairs on liver fibrosis based on network pharmacology, bioinformatics and molecular dynamics simulation.
PLoS One
January 2025
School of Public Health, Anhui University of Science and Technology, Hefei, China.
A number of studies demonstrate the therapeutic effectiveness of Radix Bupleuri (RB) and Hedysarum Multijugum Maxim (HMM) in treating liver fibrosis, but the exact molecular mechanisms remain unclear. This study aims to explore the mechanism of RB-HMM drug pairs in treating liver fibrosis by using network pharmacology, bioinformatics, molecular docking, molecular dynamics simulation technology and in vitro experiments. Totally, 155 intersection targets between RB-HMM and liver fibrosis were identified.
View Article and Find Full Text PDFRationalizing protein-ligand interactions via the effective fragment potential method and structural data from classical molecular dynamics.
J Chem Phys
January 2025
Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
The Effective Fragment Potential (EFP) method, a polarizable quantum mechanics-based force field for describing non-covalent interactions, is utilized to calculate protein-ligand interactions in seven inactive cyclin-dependent kinase 2-ligand complexes, employing structural data from molecular dynamics simulations to assess dynamic and solvent effects. Our results reveal high correlations between experimental binding affinities and EFP interaction energies across all the structural data considered. Using representative structures found by clustering analysis and excluding water molecules yields the highest correlation (R2 of 0.
View Article and Find Full Text PDFHydride Formation and Decomposition on Cu(111) in HClO.
J Am Chem Soc
January 2025
Materials Science and Engineering Division, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899, United States.
Cu electrodeposition and the electrocatalysis of hydrogenation reactions thereupon involve significant interactions with adsorbed hydrogen. Electrochemical mass spectrometry (EC-MS) is used to explore the formation and decomposition of surface hydride on Cu(111) in 0.1 mol L HClO.
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