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Pharmacochemical Study of Multitarget Amino Acids’ Hybrids: Design, Synthesis, In vitro, and In silico Studies

Ioannis FotopoulosEleni PontikiDimitra Hadjipavlou-Litina
Published in: Medicinal chemistry (Shariqah (United Arab Emirates)) (2024)
Compounds 18a, 23b, and 11c are strong lipid peroxidation inhibitors (99%, 78%, and 92%). Compound 28c inhibits SLOX-1 with IC50 =8.5 μM whereas 11a and 22a highly inhibit COX-2 (IC50 6 and 5 μM Hybrids 14c and 17c inhibit both enzymes. Compound 29c showed the highest anti-inflammatory activity (75%). The in silico ADMET properties of 14c and 11a support their drug-likeness.
Keyphrases
  • molecular docking
  • amino acid
  • emergency department
  • molecular dynamics simulations
  • case control
  • electronic health record