Initially, we have done the conformational analysis, total of 564 confirmations were available, we noted highest energy value is 56.499 and the ring energy is 67.982. After getting conformational analysis results, we choose the highest energy value structure, that structure is only used for further DFT calculations. The B3LYP/cc-pVDZ basis set was used to optimize the best results for the 3-(1-(3-(5-((1-methyl piperidin-4-yl) methoxy)pyrimidin-2-yl) benzyl)-6-oxo-1,6 -dihydropyridazin -3-yl)benzonitrile (CD). The NBO analysis confirms the highest stabilization energy 39.53 kcal/mol, from bonding LP (1) - N22 to anti-bonding π*(N21 - C24). The ELF, LOL, ALIE, and RDG, analysis was done by using Multiwfn software and confirmed the localization and delocalization of electrons. The thermodynamic properties and electron density were calculated with the help of Gaussian-16w software. Analyses of NLO parameters, MEP, UV-vis, and HOMO-LUMO were performed using five different solvents (chloroform, water, acetonitrile, ethanol, and DMSO). The docking study was done using Autodock software, and we identify the protein-ligand interaction, the best binding score is -5.69 kcal/mol. 

Computational investigation of solvent interaction (TD-DFT, MEP, HOMO-LUMO), wavefunction studies and molecular docking studies of 3-(1-(3-(5-((1-methylpiperidin-4-yl)methoxy)pyrimidin-2-yl)benzyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil–water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6–31 G (d, p). Molecular structures, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

/pdf/molecular-structure-electronic-properties-reactivity-elf-lol-1uk8uy22.pdf

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

UiO-66-NH2 has been widely to remove phosphate from natural water, albeit having poor selectivity and low removal efficiency. Researchers are seeking to enhance the adsorption properties of this Metal-Organic Framework (MOF) and improve its practicability. In this study, the rare earth neodymium (Nd) was doped into UiO-66-NH2 to prepare NdUiO-X (X: mole ratio of Zr/Nd), which was used as an adsorbent to remove phosphate from water. The main adsorption parameters, such as pH value, equilibrium time, and initial concentration were investigated. Furthermore, the adsorption mechanism of NdUiO-0.5 was investigated via spectroscopic analysis (FTIR and XPS) and theoretical calculations (DFT and LOBA). The results showed that when the molar ratio of Nd/Zr was 0.50, the adsorption effect was at its maximum, with the calculated saturation adsorption capacity from the Langmuir model being 106.39 mg P/g. The NdUiO-0.5 adsorbent shows high stability in solutions with pH ranging from 3 to 9. This MOF was applied to the actual water sample to observe its phosphate adsorption capacity. When the dosage of NdUiO-0.5 was 0.15 g/L, the total phosphorus concentration of the actual water sample decreased from 0.57 mg P/L to 0.018 mg P/L. Mechanistic studies have shown that ligand exchange is the key mechanism of action behind phosphate removal via NdUiO-0.5. Besides, unconventional hydrogen bonds also play a very important role. Thus, the prepared NdUiO-0.5 is a high-efficient adsorbent for phosphate removal bearing potential applications in real-life scenarios. 

Regenerable neodymium-doped zirconium-based MOF adsorbents for the effective removal of phosphate from water

Photoluminescence property and solvation studies on (E)-N-(pyrimidin-2yl)-4-((3,4,5-trimethoxy benzylidede) amino) benzene sulfonamide; Synthesis, structural, topological analysis, antimicrobial activity and molecular docking studies

Fluorescent Azomethine by the Condensation of Sulfadiazine and 4-Chlorobenzaldehyde in Solution: Synthesis, Characterization, Solvent Interactions, Electronic Structure, and Biological Activity Prediction

Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile.

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Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile.