Design,synthesis and molecular docking of 1,4-benzodioxane thiazolidinedione piperazine derivatives as FabH inhibitors |
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| Institution: | 1. School of Biological & Chemical Engineering, Zhejiang University of Science & Technology, Hangzhou 310023, People''s Republic of China;2. School of Life Science, Shandong University of Technology, Zibo 255049, People''s Republic of China;1. Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431004, India;2. Division of Biochemistry, CSIR-Central Drug Research Institute, Lucknow 226031, India;1. Department of Chemistry, Gujarat University, Ahmedabad, Gujarat 380009, India;2. BlueORB Solution LLC, 1100 Corporate Square Drive Suite 123, Creve Coeur, Saint Louis, MO 63132, USA;3. Department of Environmental Science, Gujarat University, Ahmedabad, Gujarat 380009, India;4. Microcare Laboratory and TRC, Surat, Gujarat 395003, India;1. Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan;2. Computational Biology Lab, National Center for Bioinformatics, Quaid-i-Azam University, Islamabad, Pakistan;1. Institute of Chemical Sciences, Bahauddin Zakariya University, Multan, 60800, Pakistan;2. Natural and Medical Sciences Research Center, University of Nizwa, PO Box 33, 616 Birkat Al Mauz, Nizwa, Oman;3. Department of Chemistry, University of Sahiwal, Sahiwal 57000, Pakistan;4. Department of Chemistry, Bacha Khan University, Charsadda, KPK, Pakistan;5. Department of Biological Sciences & Chemistry, College of Arts and Sciences, University of Nizwa, Oman;6. Organic Chemistry, Martin-Luther-University Halle-Wittenberg, Kurt-Mothes-Str. 2, d-06120, Halle (Saale), Germany;1. Department of Chemistry, Sri Jayachamarajendra College of Engineering, Mysuru-570 006, Karnataka, India;2. Department of Studies in Biotechnology, University of Mysore, Manasagangotri, Mysuru-570006, Karnataka, India;3. Research and Development Centre, Bharathiar University, Coimbatore-641046, Tamil Nadu, India;4. Ganesh Consultancy and Analytical Services, Hebbal Industrial Area, Mysore-570016, Karnataka, India;5. Sri Ram Chem, R & D Centre, Plot No. 31, JCK Industrial Park, Belagola Industrial Area, Mysore 570016, Karnataka, India;6. PG Department of Chemistry, JSS College of Arts, Commerce and Science, Mysuru-570 025, Karnataka, India;7. Department of Pharmaceutical Engineering, School of Chemistry, Chemical Engineering and Life Science, Wuhan University of Technology, 205 Luoshi Road, Wuhan, 430073, PR China;1. State Key Laboratory of Pharmaceutical Biotechnology, Nanjing University, Nanjing 210023, China;2. School of Chemistry and Chemical Engineering, Linyi University, Linyi, Shandong 276005, China;3. Jiangsu Key Laboratory of Bio-function Molecule, College of Life Science and Chemistry & Chemical Engineering, Jiangsu Second Normal University, Nanjing 210013, China |
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| Abstract: | A series of novel 1,4-benzodioxane thiazolidinedione piperazine derivatives targeting FabH were designed and synthesized. The compounds exhibited better inhibitory activity against Gram-negative bacteria by computer-assisted screening, antibacterial activity test and E. coli FabH inhibitory activity test, wherein compound 6j exhibited the most significant inhibitory activity (MIC = 1.80 μΜ for P. aeruginosa, MIC = 1.56 μΜ for E. coli). Besides, compound 6j still showed the best E. coli FabH inhibitory activity (IC50 = 0.06 μΜ). Moreover, the antibacterial activities of all compounds were strongly correlated with the inhibitory ability of FabH, with a correlation coefficient of 0.954. Computational docking studies also showed that compound 6j has interacting with FabH key residues in the active site. |
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| Keywords: | 1 4-benzodioxane derivatives Thiazolidinedione Antibacterial activity FabH inhibitory Molecular docking |
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