Revealing the Structural, Elastic, Electronic, and Optical Properties of KScCuCl and KYCuCl: An In-Depth Exploration Using Density Functional Theory.

The optoelectronic, structural, and elastic properties of KScCuCl and KYCuCl double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both compounds exhibit exceptional structural and mechanical stability. The structural stability is assessed using Goldsmith's tolerance factor (), with values approaching unity indicating a reliable cubic perovskite structure.

Investigating the Antibacterial and Anti-inflammatory Potential of Polyol-Synthesized Silver Nanoparticles.

Silver nanoparticles (Ag-NPs) were synthesized by using the polyol method. The structural and morphological characteristics of Ag-NPs were studied by using X-ray diffraction (XRD) and field-emission scanning electron microscopy (FE-SEM). The XRD analysis revealed the formation of single-phase polycrystalline Ag-NPs with an average crystallite size and lattice constant of ∼23 nm and 4.

Synthesis of ZnO and PEG-ZnO nanoparticles (NPs) with controlled size for biological evaluation.

The objective of this research was to produce the smallest possible ZnO nanoparticles through an adapted wet chemical process and subsequently, to fabricate a core-shell structure utilizing polyethylene glycol (PEG) as the shell component. The synthesis, size, and shape of the NPs were confirmed using advanced techniques. The resulting clustered NPs were round and had a size of 9.

An Integrated Computational Approaches for Designing of Potential Piperidine based Inhibitors of Alzheimer Disease by Targeting Cholinesterase and Monoamine Oxidases Isoenzymes.

The study aimed to evaluate the potential of piperidine-based 2H chromen-2-one derivatives against targeted enzymes, i.e., cholinesterase's and monoamine oxidase enzymes.

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the NbScAC (A = Al, Si) compounds.

Recently, MAX phases have attained considerable technological interest owing to their two inherent properties metallic and ceramic properties. This study extensively examined NbScAC MAX phases using DFT, to assess the structural, mechanical, electronic, and Thermal characteristics. Firstly, the stability of these two compounds was confirmed through the formation energy, elastic constants (C), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability.

Acetophenone-Based 3,4-Dihydropyrimidine-2(1H)-Thione as Potential Inhibitor of Tyrosinase and Ribonucleotide Reductase: Facile Synthesis, Crystal Structure, In-Vitro and In-Silico Investigations.

The acetophenone-based 3,4-dihydropyrimidine-2(1H)-thione was synthesized by the reaction of 4-methylpent-3-en-2-one (), 4-acetyl aniline () and potassium thiocyanate. The spectroscopic analysis including: FTIR, H-NMR, and single crystal analysis proved the structure of synthesized compound (), with the six-membered nonplanar ring in envelope conformation. In crystal structure, the intermolecular N-H ⋯ S and C-H ⋯ O hydrogen bonds link the molecule in a two-dimensional manner which is parallel to (010) the plane enclosing R (8) and R (10) ring motifs.

In Silico Prospects and Therapeutic Applications of Ouabagenin and Hydroxylated Corticosteroid Analogues in the Treatment of Lung Cancer.

Lung cancer is the second most prevalent carcinoma around the world, and about 80% of patients are of non-small cell lung cancer (NS-CLC). Epidermal growth factor receptor (EGFR) is the most expressed protein kinases in lung cancer and hence can be used in target-related anti-cancer therapy. Here, computational approach is used for the exploration of the anti-cancer potential of new steroid derivatives as previously no in vitro data was available for them.