Synthesis, structure-activity relationship and molecular docking of 3-oxoaurones and 3-thioaurones as acetylcholinesterase and butyrylcholinesterase inhibitors

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• 作者：Ehsan Ullah Mughal^a ; ^{ehsan.ullah@uog.edu.pk} ; Amina Sadiq^b ; Shahzad Murtaza^a ; Hummera Rafique^a ; Muhammad Naveed Zafar^c ; Tauqeer Riaz^a ; Bilal Ahmad Khan^d ; Abdul Hameed^e ; Khalid Mohammed Khan^e
• 关键词：Flavonoids ; Aurones ; 3-Thioaurones ; Lawesson&rsquo ; s reagent ; AChE/BChE inhibitors ; Molecular docking studies
• 刊名：Bioorganic & Medicinal Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：25
• 期：1
• 页码：100-106
• 全文大小：1838 K
• 卷排序：25

文摘

The present study describes efficient and facile syntheses of varyingly substituted 3-thioaurones from the corresponding 3-oxoaurones using Lawesson’s reagent and phosphorous pentasulfide. In comparison, the latter methodology was proved more convenient, giving higher yields and required short and simple methodology. The structures of synthetic compounds were unambiguously elucidated by IR, MS and NMR spectroscopy. All synthetic compounds were screened for their inhibitory potential against in vitro acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. Molecular docking studies were also performed in order to examine their binding interactions with AChE and BChE human proteins. Both studies revealed that some of these compounds were found to be good inhibitors against AChE and BChE.