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Synthesis, DFT and Molecular docking study of novel bis 1,2,3-triazole derivatives of 2-hydroxyquinoline-4-carboxylate as antimicrobial agents

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Title Synthesis, DFT and Molecular docking study of novel bis 1,2,3-triazole derivatives of 2-hydroxyquinoline-4-carboxylate as antimicrobial agents
 
Creator Rani, Kandukuri Usha
Sharma, Gangavaram VM
Saxena, Shalini
Guruprasad, Lalitha
Padmavathi, DA
 
Subject 1,2,3-triazoles
Antimicrobial activity
DFT
Molecular docking
Quinolines
 
Description 729-740
A series of novel bis 1,2,3-triazole derivatives of 2-Hydroxyquinoline-4-carboxylate, exhibiting diverse molecular
structures were synthesized through a click reaction, incorporating a combination of 1,2,3-triazole moieties and quinoline
nucleus. In vitro biological studies were conducted to evaluate their antitubercular, antibacterial and antifungal activities.
To explore the behavioural and selective properties of the synthesized molecules, experimental analysis was complemented
with computational methods. Density functional theory (DFT) calculations were performed to examine electronic and
structural parameters, while molecular docking studies were conducted to gain insight into the structural basis of activity
against MTB InhA inhibitors, DNA gyrase B protein of Staphylococcus aureus (a Gram positive bacterium) and DHFR of
Candida albicans fungi. Theoretical calculations were consistent with the observed antibacterial and antifungal activity in
the experimental data.
 
Date 2023-09-19T10:27:40Z
2023-09-19T10:27:40Z
2023-09
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/62526
https://doi.org/10.56042/ijbb.v60i9.3877
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.60(09) [September 2023]