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Multi-scale conv-attention U-Net for medical image segmentation
Curcumin as a protective agent against chromium and ammonia toxicity using molecular and biochemical approaches in fish
Anthropogenic influence on groundwater metal toxicity and risk to human health assessment in Umaria coalfield of Madhya Pradesh, India
Author Correction: Phytochemical screening, HPLC analysis, antimicrobial and antioxidant effect of Euphorbia parviflora L. (Euphorbiaceae Juss.)
Author Correction: Accelerometric assessment of fatigue-induced changes in swimming technique in high performance adolescent athletes
Formation mechanism of the (2 × 1) reconstruction of calcite (104)
Abstract Calcite has recently attracted extensive research interest in fields ranging from geoscience to carbon dioxide removal. Although much effort has been made to study the (2 × 1) reconstruction of the most stable (104) surface, the origin of this reconstruction remains unclear. Here, we carefully investigated the atomic and electronic structures of calcite (104) via density functional theory methods with van der Waals corrections. The results unambiguously show that the driving force for this reconstruction is the intrinsic demands of surface atoms to increase the coordination numbers. Upon reconstruction, calcite (104) forms four additional Ca‒O bonds per (2 × 1) unit cell. In addition, the phonon spectra indicate that both the unreconstructed and reconstructed surfaces are dynamically stable. Finally, by applying the climbing image nudged elastic band method, an energy barrier is predicted during the reconstruction. This work provides a full picture of the formation of calcite (104)-(2 × 1) reconstruction and can greatly advance the understanding of surface science for calcite.
Chemical profile, virtual screening, and virulence-inhibiting properties of Sphagneticola trilobata L. essential oils against Pseudomonas aeruginosa
Abstract The escalating threat of microbial resistance underscores the urgent need for innovative solutions, including natural agents capable of attenuating virulence. This study explores the antimicrobial and anti-virulence potential of essential oils (EOs) derived from Sphagneticola trilobata against Pseudomonas aeruginosa. Through GC/MS analysis, volatile metabolites from the flower heads and leaves/stems of Egyptian S. trilobata were identified, revealing 43 and 62 components, respectively. Key compounds included α-phellandrene, α-pinene, D-limonene, and α-thujene. The Minimum Inhibitory Concentrations (MIC) of flower head and leaf/stem EOs against P. aeruginosa were 1.17% and 1.75% v/v, respectively. At sub-MIC doses (1/8th of the MIC), the EOs exhibited significant anti-virulence properties, including complete inhibition of protease activity and disruption of biofilm formation, which are crucial for bacterial survival and pathogenicity. Additionally, they effectively suppressed the expression of quorum sensing genes, which are essential for bacterial communication and virulence. Virtual screening of four major EO components (+)-(R)-limonene, (±)-α-pinene, α-phellandrene, and α-thujene against five critical protein targets involved in biofilm formation, quorum sensing, virulence, and protease activity in P. aeruginosa further supported their anti-virulence and antibiofilm actions, showing high affinity for these targets. These findings suggest that the EOs of S. trilobata hold great potential as natural virulence attenuating agents, particularly against biofilm-forming pathogens like P. aeruginosa.