Synthesis,structure–activity relationship and molecular docking of 3-oxoaurones and 3-thioaurones as acetylcholinesterase and butyrylcholinesterase inhibitors |
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| Authors: | Ehsan Ullah Mughal Amina Sadiq Shahzad Murtaza Hummera Rafique Muhammad Naveed Zafar Tauqeer Riaz Bilal Ahmad Khan Abdul Hameed Khalid Mohammed Khan |
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| Institution: | 1. Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan;2. Department of Chemistry, Govt. College Women University, Sialkot 51300, Pakistan;3. Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan;4. Department of Chemistry, University of Azad Jammu and Kashmir, Muzaffarabad, Pakistan;5. H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan |
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| Abstract: | 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. |
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| Keywords: | Flavonoids Aurones 3-Thioaurones Lawesson’s reagent AChE/BChE inhibitors Molecular docking studies |
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