Synthesis, single-crystal X-ray diffraction (SC-XRD), density functional theory (DFT), Hirshfeld surface analysis, dihydrofolate reductase inhibition, pharmacokinetic evaluation, and molecular docking studies of 9,9-dibutylfluorene-2-carboxylic acid
Journal of the Iranian Chemical Society, cilt.23, sa.6, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 23 Sayı: 6
- Basım Tarihi: 2026
- Doi Numarası: 10.1007/s13738-026-03407-z
- Dergi Adı: Journal of the Iranian Chemical Society
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Anahtar Kelimeler: DFT, Dihydrofolate reductase, Hirshfeld surface analysis, Molecular docking, Pharmacokinetic studies, SC-XRD
- Hacettepe Üniversitesi Adresli: Evet
Özet
The current study explores the synthesis, structural characterization, and pharmacological assessment of 9,9-dibutylfluorene-2-carboxylic acid, focusing on its potential as an inhibitor of dihydrofolate reductase (DHFR), a crucial enzyme in cancer treatment. SC-XRD confirmed its molecular structure, detailing essential bond lengths and angles, while Hirshfeld surface analysis identified significant intermolecular interactions primarily driven by H-bonding and van der Waals forces. Density Functional Theory (DFT) revealed stable electronic properties, providing deeper insight into the optimized geometric parameters. Molecular docking established a strong binding affinity to DHFR, indicating promising inhibitory effects. Furthermore, pharmacokinetic analysis suggested favorable drug-like properties, including high gastrointestinal absorption. Together, the findings present this compound as a fascinating candidate for future development as a fluorene-based anticancer agent.