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Interaction of a new triazole compound with Serum albumins and Proteolytic enzyme Bromelain by Steady state fluorescence and Molecular docking techniques

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Title Interaction of a new triazole compound with Serum albumins and Proteolytic enzyme Bromelain by Steady state fluorescence and Molecular docking techniques
 
Creator Misra, Sourav
Pakrashy, Sourav
Paul, Sandip
Maurya, Pawan Kumar
Sardar, Pinki Saha
Bose, Adity
Majhi, Anjoy
 
Subject ADMET
Bromelain
CuAAC
Fluorescence
Molecular docking
Serum albumins
Triazole
 
Description 305-313
Study of interaction of small molecules with serum albumins is very much essential in the perspective of pharmaceutical
and food chemistry. Triazoles are nitrogen containing heterocyclic organic compounds and can show binding interaction
with the amino acid residues of proteins via mainly H-bonding using the nitrogen atoms. Here we have synthesized a
triazole based organic compound tert-butyl(6-oxo-6-(((1-(2-oxo-2H-chromen-4-yl)-1H-1,2,3-triazol-4-yl) methyl)amino)
hexyl)carbamate (SAM-1) using CuAAC reaction and investigated its interaction with serum albumins (BSA, HSA) and
Bromelain (BMLN) using steady state fluorescence spectroscopy. The experimental results were further supplemented by
Molecular docking. The theoretical ADMET (Absorption, Digestion, Metabolism, Excretion, Toxicity) predictions are also
performed to check its drug-able nature. The experimental and theoretical studies indicate a good and spontaneous binding
interaction (binding constant is of 10 5 order) of SAM-1 with both the serum albumins and Bromelain at 298K along with a
good ADMET profile. As SAM-1 binds with Bromelain, it makes it suitable for oral absorption. In a nutshell SAM-1 can be
considered as a potential drug candidate and can be further investigated for its medical effectiveness in future.
 
Date 2024-04-18T05:26:46Z
2024-04-18T05:26:46Z
2024-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63782
https://doi.org/10.56042/ijbb.v61i5.6123
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJBB Vol.61(05) [May 2024]