Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition,Lipinski rule and molecular docking analyses |
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| Institution: | 1. College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea;2. Department of Chemistry, Government College University, Lahore 54000, Pakistan;3. Faculty of Pharmacy and Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Level 9, FF3, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia;1. Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan;2. Department of Chemistry, School of Optics/Center for Research and Education in Optics and Lasers University of Central Florida, P.O. Box 162366, Orlando, FL 32816, United States;3. Institute of Biochemistry, University of Sindh, Jamshoro 76080, Pakistan;4. Department of Physiology, University of Sindh, Jamshoro 76080, Pakistan;5. Department of Biological Sciences, College of Natural Sciences, Kongju National University, 56 Gongjudehak-Ro, Gongju, Chungnam 314-701, Republic of Korea;1. Department of Chemistry, Government College University, Lahore 54000, Pakistan;2. College of Natural Sciences, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea;3. Faculty of Pharmacy and Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Level 9, FF3, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia;1. Key Laboratory of Marine Pharmaceutical Compound Screening, Huaihai Institute of Technology, Lianyungang, 222005, People''s Republic of China;2. Pharmacy School, Huaihai Institute of Technology, Lianyungang, 222005, People''s Republic of China;3. Co-Innovation Center of Jiangsu Marine Bio-industry Technology, Lianyungang, 222005, People''s Republic of China;1. Department of Stem Cell Biology, Institute for Research and Medical Consultations, Imam Abdulrahman Bin Faisal University, P.O. Box. 1982, Dammam 31441, Saudi Arabia;2. Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;3. Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, 42300 Bandar Puncak Alam, Selangor D. E., Malaysia;4. Institute of Advance Research Studies in Chemical Sciences, University of Sindh Jamshoro, Hyderabad 76080, Pakistan;5. Monash University School of Chemical Engineering, 47500 Selangor Alam Campus, Bandar Subway 42300, Malaysia;6. Department of Chemistry, University of Karachi, Karachi 75270, Pakistan;7. Department of Chemistry, Hazara University, Mansehra 21300, Khyber Pakhtunkhwa, Pakistan;1. H. E. J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan;2. Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan;3. Department of Biochemistry, Computational Medicinal Chemistry Laboratory, UCSS, Abdul Wali Khan University, Mardan, Pakistan;4. PCSIR Laboratoires Complex, Karachi, Shahrah-e-Dr. Salimuzzaman Siddiqui, Karachi 75280, Pakistan;5. Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam, Saudi Arabia;1. College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea;2. Department of Chemistry, Government College University, Lahore 54000, Pakistan;3. Institute of Molecular Biology and Biotechnology (IMBB), The University of Lahore, Lahore 54000, Pakistan;4. Department of Physiology, University of Sindh, Jamshoro, Pakistan;5. Faculty of Pharmacy, Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, 42300 Bandar Puncak Alam, Selangor D. E., Malaysia;6. Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Universiti Teknologi MARA Cawangan Selangor Kampus Puncak Alam, 42300 Bandar Puncak Alam, Selangor D. E., Malaysia;7. Department of Biochemistry, University of Agriculture, Faisalabad 38040, Pakistan |
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| Abstract: | Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, 1H NMR, 13C NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (−8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing. |
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| Keywords: | Bi-heterocycles Thiazole Oxadiazole Benzamides Urease Molecular docking |
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