Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H 3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution

Po Yuan Chen, Ching Tsan Tsai, Che Yen Ou, Wei Tse Hsu, Mien De Jhuo, Chieh Hsi Wu, Tzu Ching Shih, Tzu Hurng Cheng, Jing Gung Chung

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15 Citations (Scopus)


Alzheimer's disease (AD) was first described by Alois Alzheimer in 1907. AD is the most prevalent dementia- related disease, affecting over 20 million individuals worldwide. Currently, however, only a handful of drugs are available and they are at best only able to offer some relief of symptoms. Acetylcholinesterase (AChE) inhibitors, antioxidants, metal chelators, monoamine oxidase inhibitors, anti-inflammatory drugs and NMDA inhibitors are usually used to attempt to cure this disease. AChE inhibitors are the most effective therapy for AD at present. Researchers have found that histamine H 3 receptor antagonists decrease re-uptake of acetylcholine and the nervous transmitter substance acetylcholine increases. In this study, we designed compounds by using docking, de novo evolution and adsorption, distribution, metabolism, excretion and toxicity (ADMET) analysis to AChE inhibitors as well as histamine H 3 receptor antagonists to forward drug research and investigate the potent compounds which can pass through the blood-brain barrier. The novel drugs may be useful for the treatment of AD, based on the results of this theoretical calculation study. We will subsequently examine them in future experiments.

Original languageEnglish
Pages (from-to)1043-1048
Number of pages6
JournalMolecular Medicine Reports
Issue number4
Publication statusPublished - Apr 2012
Externally publishedYes



  • Acetylcholinesterase inhibitors
  • Alzheimer's disease
  • Histamine H receptor antagonists

ASJC Scopus subject areas

  • Biochemistry
  • Cancer Research
  • Genetics
  • Molecular Biology
  • Molecular Medicine
  • Oncology

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