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Four novel lanthanide La (III), Ce (III), Nd (III), and Dy (III) complexes with (Z)‐4‐(benzo[d]thiazol‐2‐ylamino)‐3‐((benzo[d]thiazol‐2‐ylimino)methyl)‐2H‐chromen‐2‐one (L) were prepared and characterized. The novel compounds' structural compositions were elucidated by the application of analytical and spectroscopic methodologies. From physical and chemical measurements, the general formula for the [LnLCl3]2H2O complexes (C1‐C4) was proposed, which was proven by theoretical measurements. Using cisplatin, gentamicin, ampicillin, and ascorbic acid as standards, the compound's anticancer, antibacterial, and antioxidant qualities were assessed, and activities followed the order: Ce (III)L(C2) > Nd (III)L(C3) > Dy (III)L(C4) > La (III)L(C1) > L where the Ce (III) complexes exhibited the highest activity followed by Nd (III) complexes. Molecular docking studies were performed using the MOA2022 software to identify putative binding mechanisms for the methionine adenosyl‐transferases in liver cancer (PDB ID: 5A19) and the most active site of the Bacillus subtilis receptor (PDB ID: 5e6k), where the strength of the interaction increases with the negative binding energy L ˂ [LaLCl3] ˂ [DyLCl3] ˂ [NdLCl3] ˂ [CeLCl3]. [ABSTRACT FROM AUTHOR]

A thin film of 7-oxo-thiazolopyrimidine-3,8-dicarbonitrile derivative [7-ThPyDi]TF was prepared using a spin coating technique. The surface morphology and molecular structure are studied using various techniques such as XRD, FTIR, and scanning electron microscope (SEM). Moreover, the quantum chemical calculations were carried out through time-dependent density functional theory (TD-DFT) to investigate some reactivity descriptors such as softness and electronegativity. Also, Au/[7-ThPyDi]TF/p-Si/Al heterojunction diodes were fabricated. It was revealed that the energy bandgap value of [7-ThPyDi] as an organic thin film is 3.58 eV for direct transitions and 3.94 eV for indirect transitions, respectively, and this value falls within the semiconductor material range. The atomic force microscope demonstrated that the surface roughness of the thin film is approximately 32.2 nm. Because of its high refractive index, this material has the potential application as an antireflection coating for solar cells and as lenses with a wide focal range. We investigated a blue luminescent thiazolopyrimidine compound; the maximum emission in the more aggregated state (higher solution concentration) exhibits a notable blue shift compared to the more diluted solution. This uncommon phenomenon has been understood by structural analyses using density functional theory. The chemical structure of the molecule [planar conjugated cores and strong polar groups (–CO and –CN)] enables it to interact with both itself and the polar solvent. The intermolecular interactions result in the bending of the conjugated plane. As a result, the blue shift happens upon aggregation when the conjugated effect becomes weaker. The studied molecule gave different emission colors (blue, yellow, and reddish green) depending on the molecular packing. [ABSTRACT FROM AUTHOR]

Due to the biological importance of diclofenac derivatives which are included in the composition of the active substance in many medicines used in the treatment of infections. Herein, we present a facile procedure for the synthesis of a new series of diclofenac analogous, in excellent isolated yields starting from the carbohydrazide precursor 1. Acylation and condensation of NH2 group in the starting material with different reagents delivered compounds (2–5). Moreover, the Nucleophilic substitution of chloromethyl derivative 5 with primary and secondary amines gave compounds (6a, 6b, and 7). Furthermore, the hydrazine compound (7) reaction with benzaldehyde and chloroacetylchloride produced derivatives (8, 9). The chemical structures of all newly synthesized compounds have been proved based on elemental and spectral analysis techniques (FTIR, 1HNMR, 13CNMR, and Mass spectroscopy). All synthesized compounds were investigated for their in-vitro antimicrobial activity against different strains of bacteria and fungi in moderate to high activity. A molecular docking approach was utilized to investigate the proposed molecular mechanism of the antibacterial and antifungal activity of the synthesized compounds. [ABSTRACT FROM AUTHOR]

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Digital twins are among the most important trends of the fourth industrial revolution. They present a crucial tool for protecting critical mission systems and the development of new services, products, and processes. This paper presents the first digital twin for a data center. The rapid growth of the Internet of things and the areas of modeling and simulation results in high demand for the development of data center digital twins (DCDT) to ensure the safety/protection of critical and costly mission infrastructure and guarantee business continuity, enhance efficiency, and sustain development. This paper presents the design and implementation of a digital twin for a university data center. Different sensory data like temperature, humidity, smoke, and water leakage are analyzed using an intelligent event detection approach, which detects abnormalities using an Extreme Learning Machine (ELM) fed with the minimum ratio between successive real-time data streams. The performance of ELM has outperformed that of both Learning Vector Quantization and Radial Basis Function-based neural network classifiers and proved much faster in abnormal event detection. [ABSTRACT FROM AUTHOR]