【摘 要】
：
Alzheimers disease(AD)is a neurodegenerative disorder.Substrate-specific Acetylcholinesterase(AChE)plays a vital role in the AD treatment.Flavonoids with AChE inhibitory activities and low toxicity ar
【机 构】
：
Key Laboratory of Plant Resources and Chemistry in Arid Regions,Xinjiang Technical Institute of Phys
【出 处】
：
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
论文部分内容阅读
Alzheimers disease(AD)is a neurodegenerative disorder.Substrate-specific Acetylcholinesterase(AChE)plays a vital role in the AD treatment.Flavonoids with AChE inhibitory activities and low toxicity are used to developing new anti-AD agents.In this study,the best 3D QSAR pharmacophore model Hypo1 was generated by HypoGen program in Discovery Studio2016 based on the training set of flavonoids.We performed a virtual screening from Traditional Chinese Medicine(TCM),Druglike and MiniMaybridge databases using Hypo1.From docking analyses,we got the top 10 AChE inhibitors which were further evaluated by 8 different scoring functions.De Novo Evolution designed the top 10 derivatives,and three potential AChE inhibitor candidates were obtained eventually.
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