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Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis.
Sci Rep
January 2025
Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, 11461, Riyadh, Saudi Arabia.
Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and physicochemical properties. Topological indices are mathematical descriptors derived from the molecular graphs that capture structural features and connectivity, playing a crucial role in QSPR analysis by quantitatively relating chemical structures to their physicochemical properties and biological activities. Lung cancer is characterized by its aggressive nature and late-stage diagnosis, often limiting treatment options and significantly impacting patient survival rates.
View Article and Find Full Text PDFChemical shift assignments of DRB2 domains, a dsRNA binding protein in A. thaliana RNAi pathway.
Biomol NMR Assign
January 2025
CSIR-Centre for Cellular and Molecular Biology, Uppal Road, Hyderabad, 500007, India.
In Arabidopsis thaliana, micro-RNA regulation is primarily controlled by DCL1, an RNase III enzyme, and its associated proteins. DCL1, together with DRB2, governs a specific group of miRNAs that induce the inhibition of target mRNA translation. DRB2 is a multi-domain protein containing two N-terminal dsRNA binding domains (dsRBD) separated by a linker, followed by an unstructured C-terminal tail.
View Article and Find Full Text PDFAlkali and sulfate effects on mechanical properties and microscopic mechanisms of slag and fly ash geopolymers.
Sci Rep
January 2025
College of Hydraulic and Civil Engineering, Xinjiang Agricultural University, Urumqi, 830052, Xinjiang, People's Republic of China.
Aiming at the problem that it is difficult to realize low-cost, high-performance and large-scale utilization of cementitious materials prepared from bulk solid wastes, this paper constructs a set of composite cementitious system based on alkaline activation of slag and fly ash (FA) by calcium carbide slag (CCS) and synergistic activation of sodium sulfate (NaSO) as a chemical dopant. The influence of factors such as solid waste type, mixing ratio, and NaSO content on the mechanical properties of composite cementitious systems was investigated by assessing compressive strength and analyzing microstructure using XRD, SEM-EDS, and FTIR. The test results indicate that CCS and NaSO exert significant influences on the strength of the composite cementitious system.
View Article and Find Full Text PDFMitochondrial dysfunction-driven AMPK-p53 axis activation underpins the anti-hepatocellular carcinoma effects of sulfane sulfur.
Sci Rep
January 2025
Guangzhou Municipal and Guangdong Provincial Key Laboratory of Protein Modification and Disease, School of Basic Medical Sciences, Guangzhou Medical University, Guangzhou, 511436, China.
Hepatocellular carcinoma (HCC) is the most prevalent form of primary liver cancer, notoriously refractory to conventional chemotherapy. Historically, sulfane sulfur-based compounds have been explored for the treatment of HCC, but their efficacy has been underwhelming. We recently reported a novel sulfane sulfur donor, PSCP, which exhibited improved chemical stability and structural malleability.
View Article and Find Full Text PDFTime-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching.
Nat Commun
January 2025
School of Chemical and Biological Engineering, Institute of Chemical Processes, Seoul National University, Seoul, Republic of Korea.
Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The robust structure-property relationships, originating from their nanoscale dimensions, underscore the significance of comprehending the dynamic structural behavior of nanocrystals in reactive chemical media. Moreover, the complexity and heterogeneity inherent in their atomic structures require tracking of structural transitions in individual nanocrystals at three-dimensional (3D) atomic resolution.
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