Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses

• 出版年: Bioorganic Chemistry
• 第一著者: 2-s2.0-85054810473
• フォーマット: 論文
• 言語: English
• 出版事項: Academic Press Inc. 2019
• オンライン･アクセス: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054810473&doi=10.1016%2fj.bioorg.2018.10.018&partnerID=40&md5=5ed095fef911fb73da03a549a6c3c914
• ISSN: 452068
• DOI: 10.1016/j.bioorg.2018.10.018

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, 1 H NMR, 13 C 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. © 2018 Elsevier Inc.