Journal
BIOORGANIC CHEMISTRY
Volume 83, Issue -, Pages 63-75Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.bioorg.2018.10.018
Keywords
Bi-heterocycles; Thiazole; Oxadiazole; Benzamides; Urease; Molecular docking
Funding
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [2017R1D1A1B03034948]
- National Research Foundation of Korea [2017R1D1A1B03034948] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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, H-1 NMR, C-13 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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