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

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

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 struct...

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Published in:Bioorganic Chemistry
Main Author: Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
Format: Article
Language:English
Published: Academic Press Inc. 2019
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054810473&doi=10.1016%2fj.bioorg.2018.10.018&partnerID=40&md5=5ed095fef911fb73da03a549a6c3c914
id 2-s2.0-85054810473
spelling 2-s2.0-85054810473
Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
2019
Bioorganic Chemistry
83

10.1016/j.bioorg.2018.10.018
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054810473&doi=10.1016%2fj.bioorg.2018.10.018&partnerID=40&md5=5ed095fef911fb73da03a549a6c3c914
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.
Academic Press Inc.
00452068
English
Article
author Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
spellingShingle Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
author_facet Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
author_sort Athar Abbasi M.; Raza H.; Aziz-ur-Rehman; Zahra Siddiqui S.; Adnan Ali Shah S.; Hassan M.; Seo S.-Y.
title Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
title_short Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
title_full Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
title_fullStr Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
title_full_unstemmed Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
title_sort Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses
publishDate 2019
container_title Bioorganic Chemistry
container_volume 83
container_issue
doi_str_mv 10.1016/j.bioorg.2018.10.018
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054810473&doi=10.1016%2fj.bioorg.2018.10.018&partnerID=40&md5=5ed095fef911fb73da03a549a6c3c914
description 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.
publisher Academic Press Inc.
issn 00452068
language English
format Article
accesstype
record_format scopus
collection Scopus
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