Molecular interactions of 4-acetoxy-plakinamine B with peripheral anionic and other catalytic subsites of the aromatic gorge of acetylcholinesterase: computational and structural insights.

@article{Khan2013MolecularIO,
  title={Molecular interactions of 4-acetoxy-plakinamine B with peripheral anionic and other catalytic subsites of the aromatic gorge of acetylcholinesterase: computational and structural insights.},
  author={Inamullah Khan and Abdus Samad and Amir Zada Khan and Solomon Habtemariam and Amir Badshah and Syed Muhammad Abdullah and Naseem Ullah and Abuzar Khan and Muhammad Zia-ul-Haq},
  journal={Pharmaceutical biology},
  year={2013},
  volume={51 6},
  pages={722-7}
}
CONTEXT A steroidal alkaloid, 4-acetoxy-plakinamine B (4APB), is a recently discovered marine natural product with inhibitory effect against acetylcholinesterase (AChE), but its mechanism of interaction with the enzyme remains to be elucidated. OBJECTIVE The main objective was to study molecular binding mode of the compound, its interactions with catalytic subsites and molecular mechanism behind its significant inhibitory effect. MATERIALS AND METHODS All possible interactions of ligands in… CONTINUE READING