Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution

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

doi:10.3892/mmr.2012.757

April 2012 Volume 5 Issue 4

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April 2012 Volume 5 Issue 4

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Article

Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution

Authors:
- 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
View Affiliations / Copyright

Affiliations: Department of Biological Science and Technology, China Medical University, Taichung 40402, Taiwan, R.O.C., Department of Public Health, China Medical University, Taichung 40402, Taiwan, R.O.C., Department of Pharmacy, China Medical University, Taichung 40402, Taiwan, R.O.C., Department of Biomedical Imaging and Radiological Science, China Medical University, Taichung 40402, Taiwan, R.O.C.
Pages: 1043-1048
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Published online on: January 17, 2012

https://doi.org/10.3892/mmr.2012.757
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Abstract

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 H3 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 H3 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.

Journals

International Journal of Molecular Medicine

International Journal of Oncology

Molecular Medicine Reports

Oncology Reports

Experimental and Therapeutic Medicine

Oncology Letters

Biomedical Reports

Molecular and Clinical Oncology

World Academy of Sciences Journal

International Journal of Functional Nutrition

International Journal of Epigenetics

Medicine International

Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution

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