Akademik Veri Yönetim Sistemi
JOURNAL OF MOLECULAR STRUCTURE, cilt.1355, 2026 (SCI-Expanded, Scopus)
In this study, we report the synthesis and detailed structural investigation of a novel heterocyclic compound, 1-(3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl)pyrrolidine-2-one (KR1), using both experimental techniques and computational methods to explore its inter-and intramolecular interactions and potential pharmacological properties. XRD analysis of the colorless single crystal revealed that KR1 crystallizes in the triclinic system with the P-1 space group, and key structural parameters such as the N1-C1 (1.364 & Aring;) and C1-O1 (1.226 & Aring;) bond lengths were identified. Hirshfeld surface analysis showed that van der Waals interactions are predominant, while void analysis provided insights into the crystal's mechanical stability. DFT computations yielded a HOMO-LUMO energy gap of 4.68 eV, indicating moderate reactivity and electronic stability. The structure was further supported by NMR, mass spectrometry, and SCXRD data. For the biological assessment, KR1 was docked against several cancer-related targets (EGFR (4ZAU), HER2 (3PPO), VEGFR (3CJG), BRAF (4RZV), and P53 (1TSR)) and neurological targets (AChE (1EVE), BACE-1 (4D8C), MAO-B (2BK3), GABA-A (4MR8), and CaMKIV (2WO4)). The docking studies revealed favorable binding energies, with values reaching-8.17 kcal/mol for AChE and-8.03 kcal/mol for EGFR. Additionally, docking with the MPER region of SARS-CoV-2 (PDB: 7EKB) suggests that KR1 may possess anticancer, neurological, and antiviral potential.