1482-62-8Relevant articles and documents
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Turner,R.W.
, p. 332 (1975)
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Discovery of Novel Inhibitors Targeting Human O-GlcNAcase: Docking-Based Virtual Screening, Biological Evaluation, Structural Modification, and Molecular Dynamics Simulation
Dong, Lili,Shen, Shengqiang,Chen, Wei,Xu, Dongdong,Yang, Qing,Lu, Huizhe,Zhang, Jianjun
, (2019)
β-N-Acetylhexosaminidases have emerged as promising targets for drug and pesticide discovery due to their critical physiological functions in various cellular processes. In particular, human O-GlcNAcase (hOGA) from the glycoside hydrolase family 84 (GH84) has gained significant attention. This enzyme was found to be linked to various diseases such as diabetes, cancer, and Alzheimer's disease (AD). In this study, to develop novel hOGA inhibitors with suitable pharmaceutical properties, virtual screening of the Drugbank database was performed using a docking-based approach targeting hOGA. Chlorhexidine (4, Ki = 4.0 μM) was identified as a potent hOGA inhibitor with excellent selectivity (Ki > 200 μM against human β-N-acetylhexosaminidase B) and subjected to structural modifications and SAR studies. Furthermore, molecular dynamics simulations as well as binding free energy and free energy decomposition calculations were carried out to investigate the basis for the efficiency of potent inhibitors against hOGA. This present work revealed the new application of the disinfectant chlorhexidine and provided useful information for the future design of hOGA inhibitors.
Repurposing N,N'-bis-(arylamidino)-1,4-piperazinedicarboxamidines: An unexpected class of potent inhibitors of cholinesterases
Loesche, Anne,Wiese, Jana,Sommerwerk, Sven,Simon, Vivienne,Brandt, Wolfgang,Csuk, René
supporting information, p. 430 - 434 (2016/10/04)
Drug repurposing (=drug repositioning) is an effective way to cut costs for the development of new therapeutics and to reduce the time-to-market time-span. Following this concept a small library of compounds was screened for their ability to act as inhibitors of acetyl- and butyrylcholinesterase. Picloxydine, an established antiseptic, was shown to be an inhibitor for both enzymes. Systematic variation of the aryl substituents led to analogs possessing almost the same good properties as gold standard galantamine hydrobromide.
BRIDGED POLYCYCLIC COMPOUND BASED COMPOSITIONS FOR CONTROLLING CHOLESTEROL LEVELS
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Page/Page column 39; 47, (2010/02/17)
A pharmaceutically active agent, a pharmaceutically active agent carrier and method of use thereof are described. In some embodiments, a system may include a composition. The composition may include one or more bridged polycyclic compounds. At least one of the bridged polycyclic compounds may include at least two cyclic groups, and at least two pharmaceutically active agents may be associated with the bridged polycyclic compound. In some embodiments, one or more bridged polycyclic compounds may be administered to a subject to improve cardiac and/or cardiovascular health. In some embodiments, one or more bridged polycyclic compounds may be administered to a subject to control cholesterol levels.