title: Synthesis of 2-acylated and sulfonated 4-hydroxycoumarins: In vitro urease inhibition and molecular docking studies.
abstract: Sixteen 4-hydroxycoumarin derivatives were synthesized, characterized through EI-MS and (1)H NMR and screened for urease inhibitory potential. Three compounds exhibited better urease inhibition than the standard inhibitor thiourea (IC50=21±0.11μM) while other four compounds exhibited good to moderate inhibition with IC50 values between 29.45±1.1μM and 69.53±0.9μM. Structure activity relationship was established on the basis of molecular docking studies, which helped to predict the binding interactions of the most active compounds.
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, KPK, Pakistan.
authors.forename: Umer
authors.initials: U
authors.lastname: Rashid
authors.affiliation: Department of Chemistry, Hazara University, Mansehra, KPK, Pakistan.
authors.forename: Fazal
authors.initials: F
authors.lastname: Rahim
authors.affiliation: Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E. Malaysia; Faculty of Applied Science UiTM, 40450 Shah Alam, Selangor, Malaysia.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Taha
authors.affiliation: Institute of Chemistry, University of the Punjab, Quaid-i-Azam Campus, Lahore 54590, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Arshad
authors.affiliation: Department of Chemistry, Hazara University, Mansehra, KPK, Pakistan.
authors.forename: Hayat
authors.initials: H
authors.lastname: Ullah
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, KPK, Pakistan.
authors.forename: Tariq
authors.initials: T
authors.lastname: Mahmood
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, KPK, Pakistan. Electronic address: muhammad_ali@ciit.net.pk.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ali
mesh_terms: D015110:4-Hydroxycoumarins / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D004305:Dose-Response Relationship, Drug; D004791:Enzyme Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014510:Urease / Q000037:antagonists & inhibitors* / Q000378:metabolism
chemical_list: D015110:4-Hydroxycoumarins; D004791:Enzyme Inhibitors; D014510:Urease
keywords: 2-Acylated and sulfonated 4-hydroxycoumarin; Molecular docking; SAR; Synthesis; Urease inhibition