Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents

Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents

The current study was aimed to synthesize piperazine-based bis-Schiff base derivatives (1–15) and were also screened in vitro for their inhibition against urease enzyme under the positive control of thiourea drug (IC50 value of 36.40±2.35 μM). Among the tested analogs, the maximum potency was shown...

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Published in:ChemistrySelect
Main Author: Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
Format: Article
Language:English
Published: John Wiley and Sons Inc 2024
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85201207394&doi=10.1002%2fslct.202401106&partnerID=40&md5=64ac55dbff51d9106a24c7f2fdcf3e69
id 2-s2.0-85201207394
spelling 2-s2.0-85201207394
Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
2024
ChemistrySelect
9
31
10.1002/slct.202401106
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85201207394&doi=10.1002%2fslct.202401106&partnerID=40&md5=64ac55dbff51d9106a24c7f2fdcf3e69
The current study was aimed to synthesize piperazine-based bis-Schiff base derivatives (1–15) and were also screened in vitro for their inhibition against urease enzyme under the positive control of thiourea drug (IC50 value of 36.40±2.35 μM). Among the tested analogs, the maximum potency was shown by analog 2 with the lowest IC50 value of 2.10±1.10 μM, whereas the minimum activity was demonstrated by the scaffold 5 having an IC50 value of 49.60±6.10 μM. The experimental results of urease activity prompted us to investigate and propose a possible mechanism of how actives analogs of piperazine derivatives will interacts with the catalytic sites of targeted urease enzymes. For this purpose, molecular docking with Auto Dock Vina gave us an insight into the binding interactions of the active compounds to different amino acid residues of the targeted urease enzyme. © 2024 Wiley-VCH GmbH.
John Wiley and Sons Inc
23656549
English
Article
author Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
spellingShingle Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
author_facet Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
author_sort Masood N.; Hussain R.; Khan S.; Rahim F.; Mumtaz S.; Taha M.; Ur Rahman Abid O.; Iqbal T.; Adnan Ali Shah S.; Omar Al Wesabi E.; Magam S.M.
title Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
title_short Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
title_full Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
title_fullStr Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
title_full_unstemmed Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
title_sort Synthesis, In Vitro Enzymatic Inhibition, and Molecular Modeling of Novel Piperazine-Based Bis-Schiff Base Derivatives as Promising Anti-urease Agents
publishDate 2024
container_title ChemistrySelect
container_volume 9
container_issue 31
doi_str_mv 10.1002/slct.202401106
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85201207394&doi=10.1002%2fslct.202401106&partnerID=40&md5=64ac55dbff51d9106a24c7f2fdcf3e69
description The current study was aimed to synthesize piperazine-based bis-Schiff base derivatives (1–15) and were also screened in vitro for their inhibition against urease enzyme under the positive control of thiourea drug (IC50 value of 36.40±2.35 μM). Among the tested analogs, the maximum potency was shown by analog 2 with the lowest IC50 value of 2.10±1.10 μM, whereas the minimum activity was demonstrated by the scaffold 5 having an IC50 value of 49.60±6.10 μM. The experimental results of urease activity prompted us to investigate and propose a possible mechanism of how actives analogs of piperazine derivatives will interacts with the catalytic sites of targeted urease enzymes. For this purpose, molecular docking with Auto Dock Vina gave us an insight into the binding interactions of the active compounds to different amino acid residues of the targeted urease enzyme. © 2024 Wiley-VCH GmbH.
publisher John Wiley and Sons Inc
issn 23656549
language English
format Article
accesstype
record_format scopus
collection Scopus
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