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

Muhammad Athar Abbasi, Hussain Raza, Aziz-ur-Rehman, Sabahat Zahra Siddiqui, Syed Adnan Ali Shah, Mubashir Hassan, Sung Yum Seo

Research output: Contribution to journalArticle

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.

LanguageEnglish
Pages63-75
Number of pages13
JournalBioorganic Chemistry
Volume83
DOIs
Publication statusPublished - Mar 1 2019

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Molecular Docking Simulation
Benzamides
Oxadiazoles
Thiazoles
Urease
Scaffolds
Nuclear magnetic resonance
Lead compounds
Informatics
Enzymes
Binding energy
Computer Simulation
Screening
Ligands
benzamide
Chemical analysis
Pharmaceutical Preparations

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Molecular Biology
  • Drug Discovery
  • Organic Chemistry

Cite this

Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds : Urease inhibition, Lipinski rule and molecular docking analyses. / Athar Abbasi, Muhammad; Raza, Hussain; Aziz-ur-Rehman; Zahra Siddiqui, Sabahat; Ali Shah, Syed Adnan; Hassan, Mubashir; Seo, Sung Yum.

In: Bioorganic Chemistry, Vol. 83, 01.03.2019, p. 63-75.

Research output: Contribution to journalArticle

Athar Abbasi, Muhammad ; Raza, Hussain ; Aziz-ur-Rehman ; Zahra Siddiqui, Sabahat ; Ali Shah, Syed Adnan ; Hassan, Mubashir ; Seo, Sung Yum. / Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds : Urease inhibition, Lipinski rule and molecular docking analyses. In: Bioorganic Chemistry. 2019 ; Vol. 83. pp. 63-75.
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