Synthesis, X-ray crystallography, DFT study of 5-chloro-2-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)oxy)aniline, and its antifungal activity

Spectroscopic characterization and DFT-based structural analysis of a novel sulfonyl-acetamide imidazole derivative with multi-target protein docking studies

This study describes the synthesis and thorough identification of N-[4-[4-[2-(2-hydroxyphenyl)-4,5-diphenyl-1H-imidazole-1-yl]phenyl]sulfonylphenyl]acetamide (NHDIPSA) using DFT-based computerized methods and experimental spectroscopy (liquid chromatography mass spectrometry, FT-Raman/IR, 13C NMR, and 1H NMR analysis)....

Crystal structure, intermolecular interactions, Hirshfeld surface analysis, theoretical studies and biological evaluation of (E)-5-(benzyloxy)-2-{[(2,5-dimethoxyphenyl)imino]methyl}phenol, a new Schiff base.

Results indicate an enzyme-dependent inhibitory profile rather than uniformly superior activity relative to the reference inhibitors, and quantum theory of atoms in molecules (QTAIM) analysis was performed to characterize selected intra- and intermolecular interactions.

Synthesis, characterization and molecular docking studies of novel 6-Imino-2-Methyl-4-substituted- 6H -1,3-Thiazine-5-Carbonitrile derivatives as potential antibacterial agents

Favourable binding energies and significant intermolecular interactions highlight these thiazine derivatives as promising leads for further antibacterial development.

A Synergistic Approach to the Structural Characterization of 2-(Morpholin-4-yl)quinoline-3-carbaldehyde by Solution and Solid-State NMR Spectroscopy, Supported by Single-Crystal X-Ray Diffraction and DFT Calculations.

Heterocyclic building blocks incorporating quinoline and morpholine units are central to the synthesis of a wide range of biologically active molecules, where conformational preferences and solid-state organization can directly influence the reactivity and functional performance. In this study, the molecular structure...

Synthesis, crystal structure, Hirshfeld surface analysis and halogen-involving interactions in a bromo/chloro-substituted Schiff base 1-(3-bromo-4,5-dimethoxyphenyl)-N-(2,4-dichlorophenyl)methanimine.

Synthesis, Crystal Structure, DFT, MEP, FMOs, Hirshfeld Analysis and Antitumor Activity Assay of 4-[(4-Fluorophenyl)amino]-6-pentylpyrido[4,3-d]pyrimidin-5(6H)-one

The results demonstrated that the DFT-optimized molecular structure is in good agreement with the crystal structure measured by X-ray single-crystal diffraction, thereby validating the reliability of the theoretical calculations.