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<p>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.</p>

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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

  • 期刊论文

  • 发表日期：

    2026年5月11日

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  • Aamer Saeed,
  • Jamaluddin Mahar,
  • Madiha Irfan,
  • Noor Fatima,
  • Syeda Abida Ejaz,
  • Muhammad Yaseen,
  • Pervaiz Ali Channar,
  • Tuncer Hökelek,
  • Farukh Jabeen

摘要

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.