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(±)-Pheharmines A-B, two pairs of racemic alkaloids with a morpholino[4,3,2-<i>hi</i>]β-carboline core, from the roots of <i>Peganum harmala</i>.

Sheng-Ge LiXu HuQin ZhangYan-Hui ZanKai-Bo WangChun-Yu JiangJing-Jing XueYong-Xiang LiuBin LinYong-Kui JingDa-Hong LiHui-Ming Hua
Published in: Organic & biomolecular chemistry (2022)
Two pairs of unprecedented β-carboline-phenylpropanoid heterogeneous alkaloids, (±)-pheharmines A-B (1-4), characterized by a morpholino[4,3,2-<i>hi</i>]β-carboline core with two chiral centers, were isolated from the roots of <i>Peganum harmala</i>. The structures, including their absolute configurations, were identified using spectroscopic analyses and electronic circular dichroism (ECD) calculations. The biosynthetic hypothesis for the formation of pheharmines A-B was proposed. Compounds 1-4 exhibited moderate cytotoxic activities against HL-60 cell lines.
Keyphrases
  • molecular docking
  • density functional theory
  • molecular dynamics simulations
  • molecular dynamics
  • high intensity
  • high resolution
  • capillary electrophoresis
  • mass spectrometry
  • monte carlo