2-Acetyl quinoline analogues: Synthesis, ADME analysis and molecular docking studies

Satheeshkumar R., Murugesan A., Prabha K., Prasad K. J. R., SAYIN K., Acevedo R.

Indian Journal of Chemistry (IJC), cilt.64, ss.571-577, 2025 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64
  • Basım Tarihi: 2025
  • Doi Numarası: 10.56042/ijc.v64i6.11687
  • Dergi Adı: Indian Journal of Chemistry (IJC)
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.571-577
  • Anahtar Kelimeler: 2-Acetyl quinolines, ADME studies, Friedlӓnder synthesis, Molecular docking studies
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

An efficient avenue has been developed towards the synthesis of 2-acetylquinolines from 2-aminoaryl ketones and butan-1,2-dione using Cu(OTf)2 as a mild catalyst through Friedländer synthesis the excellent yields. The synthesized 2-acetyl-4-phenylquinoline analogues have been optimized using at B3LYP/6-31G(d) level of theory in water to calculate the contour plot of frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) map. Subsequently, the biological activity of 2-acetylquinolines has been analyzed using molecular docking and ADME properties. Finally, it has been found that 3g and 3f are the best candidates for this inhibiting of EGFR.