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Synthesis of 2-acylated and sulfonated 4-hydroxycoumarins: In vitro urease inhibition and molecular docking studies
Institution:1. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, KPK, Pakistan;2. Department of Chemistry, Hazara University, Mansehra, KPK, Pakistan;3. Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor D. E. Malaysia;4. Faculty of Applied Science UiTM, 40450 Shah Alam, Selangor, Malaysia;5. Institute of Chemistry, University of the Punjab, Quaid-i-Azam Campus, Lahore 54590, Pakistan;1. Department of Chemistry, University of Sargodha, Sargodha, Pakistan;2. Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan;3. School of Science & Engineering, Teesside University, Middlesbrough, Tees Valley TS1 3BA, UK;4. Department of Pharmacy, University of Malakand, Chakdara 18000 Dir (L), Pakistan;1. Department of Chemistry, Hazara University, Mansehra 21120, Pakistan;2. Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad 22060, Pakistan;3. Department of Animal Sciences, Quaid-i-Azam University, Islamabad 45320, Pakistan;4. Department of Pharmacy, University of Lahore, Defence Road Campus, Lahore 53700, Pakistan;5. Department of Biochemistry, Hazara University, Mansehra 21120, Pakistan;6. Department of Biochemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan;7. Rector Office, International Islamic University, Islamabad 44000, Pakistan;8. Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan;9. Pakistan Council for Science and Technology, G-5/2, Islamabad, Pakistan;1. Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor, Malaysia;2. Faculty of Applied Science UiTM, 40450 Shah Alam, Selangor, Malaysia;3. Chemistry Department, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, Saudi Arabia;4. Integrative Pharmacogenomics Institute (iPROMISE), Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia;5. Faculty of Pharmacy, Universiti Teknologi MARA (UiTM), Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia;6. Institute of Advance Research Studies in Chemical Sciences, University of Sindh Jamshoro, 76080 Hyderabad, Pakistan;7. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottbad 22060, KPK, Pakistan;8. Depatment of Chemistry, Hazara University, Mansehra, Pakistan;9. H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;1. Department of Chemistry, Abdul Wali Khan University, Mardan 23200, Pakistan;2. Department of Biochemistry, Abdul Wali Khan University, Mardan 23200, Pakistan;3. Department of Biochemistry and Biotechnology, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan;4. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, Pakistan;5. H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;1. Atta-ur-Rahman Institute for Natural Product Discovery, Universiti Teknologi MARA (UiTM), PuncakAlam Campus, 42300 Bandar PuncakAlam, Selangor, Malaysia;2. Faculty of Applied Science UiTM, 40450 Shah Alam, Selangor, Malaysia;3. Department of Chemistry, COMSATS Institute of Information Technology, University Road, Abbottabad 22060, KPK, Pakistan;4. Batterje Medical College for Science & Technology, Jeddah 21442, Saudi Arabia;5. H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan
Abstract:Sixteen 4-hydroxycoumarin derivatives were synthesized, characterized through EI-MS and 1H NMR and screened for urease inhibitory potential. Three compounds exhibited better urease inhibition than the standard inhibitor thiourea (IC50 = 21 ± 0.11 μM) while other four compounds exhibited good to moderate inhibition with IC50 values between 29.45 ± 1.1 μM and 69.53 ± 0.9 μM. Structure activity relationship was established on the basis of molecular docking studies, which helped to predict the binding interactions of the most active compounds.
Keywords:Synthesis  2-Acylated and sulfonated 4-hydroxycoumarin  Urease inhibition  Molecular docking  SAR
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