The coronavirus disease (COVID-19) pandemic, caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has had a profound impact on global health and socio-economic conditions. To date, various vaccines have been administered worldwide in an effort to curb the spread of the virus. Despite vaccination efforts, there have been complications. Existing antiviral drugs have shown limited effectiveness, prompting the use of computational methods to understand the dynamics of the virus and develop suitable treatments. The current study focuses on using biocompatible para-sulfonato-calix[4]arenes to dock against two key proteins of SARS-CoV-2, namely ribonucleic acid (RNA)-dependent RNA polymerase, and helicase. Docking results indicate a strong binding affinity of these compounds to the target proteins, with higher scores compared to commonly used medications. Molecular dynamics (MD) simulation validates the docking results, showing stable protein-ligand complexes over time. The compounds are also screened for absorption, distribution, metabolism, and excretion properties and toxicity, suggesting their potential as lead candidates for inhibiting the virus’s key proteins. However, further in vivo and in vitro studies are recommended to confirm these findings. COVID19 COVID 19 (COVID-19 pandemic SARSCoV2, SARSCoV2 SARSCoV SARS CoV , (SARS-CoV-2) socioeconomic socio economic conditions date efforts complications effectiveness treatments parasulfonatocalix4arenes parasulfonatocalixarenes para sulfonato calix 4 arenes 2, SARS-CoV-2 RNAdependent dependent polymerase helicase medications MD (MD proteinligand protein ligand time absorption distribution metabolism toxicity viruss s However findings COVID1 1 (COVID-1 (SARS-CoV-2 parasulfonatocalix SARS-CoV- (COVID- (SARS-CoV- SARS-CoV (COVID (SARS-CoV

The alpha-glucosidase enzyme of Candida albicans plays a vital role in the pathogenesis of candidiasis, a serious fatal disease in immune-compromised patients. The unavailability of the three-dimensional crystallographic structure of this enzyme creates a hindrance in developing novel and potent inhibitors. Here, an attempt has been made to design a stable three-dimensional conformer of alpha-glucosidase through in silico analysis which may be helpful for the designing of effective drugs. For this purpose, the oligo-1-6-glucosidase enzyme is used as a template for homology modeling of the alpha-glucosidase structure by Molecular Operating Environment 2011-12 software. The generated model was validated through ERRAT and Ramachandran tools, whereas its stability was studied through the molecular dynamics simulation technique. The obtained results indicate that model of alpha-glucosidase has stable secondary and tertiary arrangements. This finding may spur new directions for the rational designing and development of new antifungal inhibitors. Nevertheless, additional experimental investigations and validation are needed to confirm the in silico results of this study. alphaglucosidase alpha glucosidase candidiasis immunecompromised immune compromised patients threedimensional three dimensional inhibitors Here drugs purpose oligo16glucosidase oligoglucosidase oligo 1 6 201112 2011 12 2011-1 software tools technique arrangements Nevertheless study 20111 201 2011- 20 2

ABSTRACT Lanthanide-doped gadolinium nanomaterials have attracted considerable attention due to their promising applications in biological imaging. Sodium gadolinium fluoride (β-NaGdF4) nanomaterials act as perfect host for doping of luminescent lanthanide ions. Due to heavy nature of gadolinium, it can strongly absorb X-ray radiations. Therefore, Gd-based nanomaterials are applied as contrast agents for X-ray tomography (CT). Presence of seven unpaired electrons in Gd+3 ion, its large magnetic moment and long electronic relaxation time makes it an ideal candidate to enhance water proton relaxation rates. These characteristics make Gd-based nanomaterial useful for their potential application as MRI contrast agents. In this work, sodium gadolinium fluoride is doped with ytterbium and erbium to produce β-NaGdF4:Yb/Er as core nanocrystals. They are subsequently coated with sodium gadolinium fluoride doped with neodymium (β-NaGdF4:Nd) to produce β-NaGdF4:Yb/Er@β-NaGdF4:Nd core-shell nanocrystals. Powder X‐ray diffraction (XRD) results indicated that β-NaGdF4 (host), β-NaGdF4:Yb/Er (core) and β-NaGdF4:Yb/Er@β-NaGdF4:Nd (core-shell) nanocrystals all exist in hexagonal crystalline phase. While Dynamic Light Scattering (DLS) results indicated that the particle size of the synthesized nanocrystals was in range of 12 to 27 nm. FTIR results confirmed that the synthesized nanocrystals were stabilized by oleic acid. Nanocrystals reported in this work are expected to be useful trimodal contrast agents for photoluminescence, X-ray tomography and Magnetic Resonance Imaging (MRI).

Deprotonation of 2-acetylpyridine was carried out in the presence of NaH as a phase transfer catalyst instead of NaOH to minimize side products formation. The products were then treated with two equivalents of alkyl/aryl halide to synthesize a variety of acetyl pyridine derivatives. The compounds were structurally characterized by 1H- and 13C-NMR spectroscopy in solution state. Structure of compound 2 was also confirmed in solid state by X-ray diffraction. Electronic properties such as Mulliken charges, frontier molecular orbitals (HOMO-LUMO), ionization energy (IE), electron affinity (EA), global hardness (η), Chemical Potential (µ) and Global electrophilicity (ω) of some compounds were investigated by the same theory using B3LYP-6-311G basis set.

Zirconia was prepared by a precipitation method and calcined at 723 K, 1023 K, and 1253 K in order to obtain monoclinic zirconia. The prepared zirconia was characterized by XRD, SEM, EDX, surface area and pore size analyzer, and particle size analyzer. Monoclinic ZrO2 as a catalyst was used for the gas-phase oxidation of isopropanol to acetone in a Pyrex-glass-flow-type reactor with a temperature range of 443 K - 473 K. It was found that monoclinic ZrO2 shows remarkable catalytic activity (68%) and selectivity (100%) for the oxidation of isopropanol to acetone. This kinetic study reveals that the oxidation of isopropanol to acetone follows the L-H mechanism.