Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory.

The optoelectronic, structural, and elastic properties of K2ScCuCl6 and K2YCuCl6 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 (tG), with values approaching unity indicating a reliable cubic perovskite structure. Phonon stability was ensured by the absence of negative energy formations and only real frequencies in the phonon calculations. Applying the finite displacement method also provided further evidence of the compounds' thermodynamic stability. The electronic properties analysis revealed that K2ScCuCl6 and K2YCuCl6 are narrow band gap semiconductors, with band gap values of 1.8 and 2.5 eV, respectively. This was confirmed by analyzing the density of states. Furthermore, the optical properties exhibited transparency at lower photon energies and significant absorption at higher energies. These exciting findings suggest that K2ScCuCl6 and K2YCuCl6 have promising applications in high-frequency UV devices.

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 4.07 Å, respectively, while the FE-SEM shows the formation of a uniform and spherical morphology. Energy-dispersive X-ray spectroscopy confirmed the formation of single-phase Ag-NPs, and no extra elements were detected. A strong absorption peak at ∼427 nm was observed in the UV-vis spectrum, which reflects the surface plasmon resonance (SPR) behavior characteristic of Ag-NPs with a spherical morphology. Fourier-transform infrared (FTIR) spectra also supported the XRD and EDX results with regard to the purity of the prepared Ag-NPs. Anti-inflammatory activity was tested using HRBCs membrane stabilization and heat-induced hemolysis assays. The antibacterial activity of Ag-NPs was evaluated against four different types of pathogenic bacteria by using the disc diffusion method (DDM). The Gram-negative bacterial strains used in this study are Escherichia coli (E. coli), Klebsiella, Shigella, and Salmonella. The analysis suggested that the antibacterial activities of Ag-NPs have an influential role in inhibiting the growth of the tested Gram-negative bacteria, and thus Ag-NPs can find a potential application in the pharmaceutical industry.

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. The compounds were divided into three groups, i.e., 4a-m ((3,4-dimethyl-7-((1-methylpiperidin-4-yl)oxy)-2H-chromen-2-one derivatives), 5a-e (3,4-dimethyl-7-((1-methypipridin-3-yl)methoxy)-2H-chromen-2-one derivatives), and 7a-b (7-(3-(3,4-dihydroisoquinolin-2(1H)-yl)propoxy)-3,4-dimethyl-2H-chromen-2-one derivatives) with slight difference in the basic structure. The comprehensive computational investigations were conducted including density functional theories studies (DFTs), 2D-QSAR studies, molecular docking, and molecular dynamics simulations. The QSAR equation revealed that the activity of selected chromen-2-one-based piperidine derivatives is being affected by the six descriptors, i.e., Nitrogens Count, SdssCcount, SssOE-Index, T-2-2-7, ChiV6chain, and SssCH2E-Index. These descriptor values were further used for the preparation of chromen-2-one based piperidine derivatives. Based on this, 83 new derivatives were created from 7 selected parent compounds. The QSAR model predicted their IC50 values, with compound 4 k and 4kk as the most potent multi-targeted derivative. Molecular docking results exhibited these compounds as the best inhibitors; however, 4kk exhibited greater activity than the parent compounds. The results were further validated by molecular dynamic simulation studies along with the suitable physicochemical properties. These results prove to be an essential guide for the further design and development of new piperidine based chromen-2-one derivatives having better activity against neurodegenerative disorder.

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 9.8 nm. Both plain and core-shell NPs were tested for their antibacterial properties against multi-drug resistant bacteria strains (E. cloacae, E. amnigenus, S. flexneri, S. odorifacae, Citrobacter, and E. coli), with concentrations of 500, 1000, and 1500 µg ml-1 used for testing. Both types of NPs demonstrated antibacterial activity against the tested pathogens, with the core-shell NPs being more effective. The synthesized NPs were biocompatible with human red blood cells, with a low level of hemolysis observed. The biocompatibility of the core-shell NPs was significantly enhanced by the presence of the PEG added as the shell. In addition, their effectiveness as photosensitizers for cancer treatment via photodynamic therapy (PDT) was evaluated. MTT assay was used to evaluate the cytotoxicity of ZnO and PEG-ZnO, and the results showed that these NPs were able to generate ROS inside tumor cells upon irradiation, leading to apoptosis and cell death, making them a promising candidate for PDT.

Numerical simulation studies of the new quaternary MAX phase as future engineering applications: The case study of the Nb2ScAC2 (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 Nb2ScAC2 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 (Cij), and phonon band structure, which confirmed their thermodynamic, mechanical, and dynamical stability. The optimized lattice parameters of these compounds were examined and then utilized to calculate the physical properties of the Nb2ScAC2 compound. Our compounds are brittle due to their Pugh's ratio of less than 1.75. The covalent bonding of the structure revealed by the Poisson ratio is less than 0.25 for the two compounds. The Nb2ScAC2 material is anisotropic, and Nb2ScAlC2 is harder than Nb2ScSiC2.The metallic character of the materials was affirmed by the electronic band structure analysis. Calculated thermal properties such as Debye temperature and minimum and lattice thermal conductivity reveal that both compounds have the potential to enhance their deployment in thermal barrier coating materials. On the other hand, the high melting temperatures indicate that our compounds could potentially be utilized in demanding or severe conditions. Finally, the thermodynamic characteristics, comprising the isochoric heat capacity (Cv) and Debye temperature (Ï´D) were analyzed subjected to high temperatures and pressures. The optical constants such as real and imaginary parts of the dielectric function, refractive index and reflectivity, are investigated. The current study recognizes these two compounds as promising candidates for utilization in modern technologies and diverse industries.

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 (1), 4-acetyl aniline (2) and potassium thiocyanate. The spectroscopic analysis including: FTIR, 1H-NMR, and single crystal analysis proved the structure of synthesized compound (4), 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 R22 (8) and R22 (10) ring motifs. After that, the Hirshfeld surfaces and their related two-dimensional fingerprint plots were used for thorough investigation of intermolecular interactions. According to Hirshfeld surface analysis, the most substantial contributions to the crystal packing are from H ⋯ H (59.5%), H ⋯ S/S ⋯ H (16.1%), and H ⋯ C/C ⋯ H (13.1%) interactions. The electronic properties and stability of the compound were investigated through density functional theory (DFT) studies using B3LYP functional and 6-31G* as a basis set. The compound 4 displayed the high chemical reactivity with chemical softness of 2.48. In comparison to the already reported known tyrosinase inhibitor, the newly synthesized derivatives exhibited almost seven-fold better inhibition of tyrosinase (IC50 = 1.97 µM), which was further supported by molecular docking studies. The compound 4 inside the active pocket of ribonucleotide reductase (RNR) exhibited a binding energy of -19.68 kJ/mol, and with mammalian deoxy ribonucleic acid (DNA) it acts as an effective DNA groove binder with a binding energy of -21.32 kJ/mol. The results suggested further exploration of this compound at molecular level to synthesize more potential leads for the treatment of cancer.

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. Initially, DFT calculations of all compounds were determined to analyze the electronic density of optimized structures. The HOMO and LUMO orbital analysis of all derivatives was analyzed, to investigate the reactivity of compounds. Afterwards, optimized structures were used for molecular docking studies in which all ouabagenin derivatives were docked within the EGFR active site using MOE software. Moreover, anti-cancer potential of selected derivatives was evaluated on the basis of binding interactions with three anti-cancer proteins. The binding scores of these compounds were compared with the FDA-approved drug, i.e., gefitinib. The findings of current study suggested that selected derivatives exhibited significant inhibiting potential of anti-cancer proteins and EGFR. Particularly, compound OD3 is the potent inhibitor of anti-cancer and EGFR protein with the highest binding energies. These novel steroidal derivatives are subjected to in silico analysis for the first time against lung cancer. These compounds possess potential anti-cancerous properties and can be explored further for in vitro and in vivo studies.