title: Synthesis, structure-activity relationship and molecular docking of 3-oxoaurones and 3-thioaurones as acetylcholinesterase and butyrylcholinesterase inhibitors.
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.
authors: Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan. Electronic address: ehsan.ullah@uog.edu.pk.
authors: Ehsan Ullah
authors: EU
authors: Mughal
authors: Department of Chemistry, Govt. College Women University, Sialkot 51300, Pakistan.
authors: Amina
authors: A
authors: Sadiq
authors: Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan.
authors: Shahzad
authors: S
authors: Murtaza
authors: Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan.
authors: Hummera
authors: H
authors: Rafique
authors: Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan.
authors: Muhammad Naveed
authors: MN
authors: Zafar
authors: Department of Chemistry, University of Gujrat, Gujrat 50700, Pakistan.
authors: Tauqeer
authors: T
authors: Riaz
authors: Department of Chemistry, University of Azad Jammu and Kashmir, Muzaffarabad, Pakistan.
authors: Bilal Ahmad
authors: BA
authors: Khan
authors: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors: Abdul
authors: A
authors: Hameed
authors: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors: Khalid Mohammed
authors: KM
authors: Khan
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D001572:Benzofurans / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D002091:Butyrylcholinesterase / Q000737:chemistry / Q000378:metabolism*; D002800:Cholinesterase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D062105:Molecular Docking Simulation; D013816:Thermodynamics
chemical_list: D001572:Benzofurans; D002800:Cholinesterase Inhibitors; C486837:aurone; D000110:Acetylcholinesterase; D002091:Butyrylcholinesterase
keywords: 3-Thioaurones; AChE/BChE inhibitors; Aurones; Flavonoids; Lawesson’s reagent; Molecular docking studies