Akademik Veri Yönetim Sistemi
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, cilt.56, sa.2, 2026 (SCI-Expanded, Scopus)
In this study, the compound 5-phenyl-1H-pyrazole-3-ol (\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${C}_{9}{H}_{8}{N}_{2}$$\end{document} O) was structurally investigated. The compound was characterized through both experimental and theoretical approaches, including 1H NMR, 13C NMR, ESI-HRMS, single crystal X-ray diffraction (SCXRD), density functional theory (DFT), Hirshfeld surface analysis (HSA), and molecular docking (MD). The molecule, composed of C, H, N, and O atoms, is non-planar. In the crystal structure, intermolecular interactions are observed as O-H & centerdot;& centerdot;& centerdot;N and N-H & centerdot;& centerdot;& centerdot;O hydrogen bonds. Using the DFT/B3LYP-LanL2DZ level of theory, molecular electrostatic potential (MEP) and frontier molecular orbitals (Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO)) were analyzed, and properties such as chemical reactivity, electronegativity, softness and hardness were reported. In addition to these molecular properties, frontier orbital energy calculations were also performed. HSA was used to observe the contributions of various intermolecular interactions within the compound. HSA showed that the major contributions originated from H & centerdot;& centerdot;& centerdot;H (41.8%), C & centerdot;& centerdot;& centerdot;H (26.3%) and N & centerdot;& centerdot;& centerdot;H (13.2%) interactions. MD studies against GSK-3 beta (PDB ID: 1Q3W) show a binding energy of -6.57 kcal/mol and an estimated inhibition constant (Ki) of 15.34 & micro;M with a ligand efficiency of -0.55.