Synthesis,characterization, theoretical,anti-bacterial and molecular docking studies of quinoline based chalcones as a DNA gyrase inhibitor |
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| Institution: | 1. Grupo de Química Teórica e Estrutural de Anápolis, Universidade Estadual de Goiás, Anápolis, GO, Brazil;2. Centro de Pesquisa e Eficiência Energética, CAOA Montadora de Veículos LTDA, Anápolis, GO, Brazil;3. Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN, USA;1. Research and Postgraduate Department of Chemistry, MES Kalladi College, Mannarkkad (Affiliated to University of Calicut), 678583, Kerala, India;2. Chemistry Department, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia;3. Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia |
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| Abstract: | A series of fourteen (A1–A14) new qunioline based chalcones were synthesized by condensing 2,7-dichloro-8-methyl-3-formyl quinoline with acetophenone and acetylthiophenes, and subsequently characterized by IR, NMR and Mass spectroscopy. All the compounds were screened for antibacterial activities and found potentially active antibacterial agents. Bioassay, theoretical and dockings studies with DNA gyrase (the enzyme required for super coiling of DNA of bacteria) results showed that the type and positions of the substituents seemed to be critical for their antibacterial activities. The bromo and chloro substituted chalcone displayed high anti-bacterial activity. The A4 and A6 showed high interaction with DNA gyrase, contributing high free binding energy (ΔG −8.18 and −8.88 kcal). |
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| Keywords: | Quinoline Chalcone Theoretical Acetophenone Anti-bacterial DNA gyrase |
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