Acridine-based (thio)semicarbazones and hydrazones: Synthesis, in vitro urease inhibition, molecular docking and in-silico ADME evaluation

[Display omitted] •Synthesis of acridine-based (thio)semicarbazones and hydrazones.•Screening as urease inhibitors.•Molecular docking and in-silico ADME evaluation. Urease is a bacterial enzyme that is responsible for virulence of various pathogenic bacteria such as Staphylococcus aureus, Proteus mi...

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Published inBioorganic chemistry Vol. 82; pp. 6 - 16
Main Authors Isaac, Ibanga Okon, al-Rashida, Mariya, Rahman, Shafiq Ur, Alharthy, Rima D., Asari, Asnuzilawati, Hameed, Abdul, Khan, Khalid Mohammed, Iqbal, Jamshed
Format Journal Article
LanguageEnglish
Published SAN DIEGO Elsevier Inc 01.02.2019
Elsevier
Subjects
(Thio)semicarbazones
Acridine
Biochemistry & Molecular Biology
Chemistry
Chemistry, Organic
In silico ADME
Life Sciences & Biomedicine
Pathogenic bacteria
Physical Sciences
Science & Technology
Urease inhibition
Urease inhibition
Acridine
In silico ADME
Pathogenic bacteria
(Thio)semicarbazones
VISUALIZATION
INFECTIONS
DESIGN
BACTERIAL UREASE
PROTEUS-MIRABILIS
HELICOBACTER-PYLORI UREASE
BIOLOGICAL EVALUATION
CHEMISTRY
DERIVATIVES
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Summary:[Display omitted] •Synthesis of acridine-based (thio)semicarbazones and hydrazones.•Screening as urease inhibitors.•Molecular docking and in-silico ADME evaluation. Urease is a bacterial enzyme that is responsible for virulence of various pathogenic bacteria such as Staphylococcus aureus, Proteus mirabilis, Klebsiella pneumoniae, Ureaplasma urealyticum, Helicobacter pylori and Mycobacterium tuberculosis. Increased urease activity aids in survival and colonization of pathogenic bacteria causing several disorders especially gastric ulceration. Hence, urease inhibitors are used for treatment of such diseases. In search of new molecules with better urease inhibitory activity, herein we report a series of acridine derived (thio)semicarbazones (4a-4e, 6a-6l) that were found to be active against urease enzyme. Molecular docking studies were carried out to better comprehend the preferential mode of binding of these compounds against urease enzyme. Docking against urease from pathogenic bacterium S. pasteurii was also carried out with favorable results. In silico ADME evaluation was done to determine drug likeness of synthesized compounds.
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ISSN:0045-2068
1090-2120
DOI:10.1016/j.bioorg.2018.09.032