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3D-QSAR, design, docking and in silico ADME studies of indole-glyoxylamides and indolyl oxoacetamides as potential pancreatic lipase inhibitors

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Title 3D-QSAR, design, docking and in silico ADME studies of indole-glyoxylamides and indolyl oxoacetamides as potential pancreatic lipase inhibitors
 
Creator Munshi, Nafesa K
Yadav, Savita S
 
Subject 3D-QSAR
Field based
Atom based
Indole glyoxylamide
Indolyl oxoacetamides
Pancreatic lipase inhibition
Anti-obesity
 
Description 284-297
The versatility of indole heterocyclic led to the understanding of their structural requirements to develop new potential
derivatives. The indole derivatives estimated to be active against pancreatic lipase have been chosen to develop 3D-QSAR
field and atom-based models, validated using the Schrodinger suite. Designing of new agents through QSAR based
predictions and performing docking on these compounds helped in defining the binding pattern and pharmacophoric features
like π–π stacking interactions, hydrogen bonding, and π-cation interactions with the amino acid residues. The protein-ligand
complex displayed good binding energies. In silico ADMET properties have been generated using the Quick-prop module of
the Schrodinger suite. The 3D-QSAR model is found to be statistically significant and evaluated using various parameters
like R2, R2CV, stability, F-value, P-value, RMSE, Q2, and Pearson-r by PLS factor of 4. The field fractions and contour
maps along with their visualizations have helped in inferring the essential nature and type of substituent that should be
incorporated for a compound to display potent pancreatic lipase inhibitory activity. These deductions and evaluations of the
synthesized compounds through the generation of models could be further utilized for designing new molecules rationally.
 
Date 2023-03-17T06:54:01Z
2023-03-17T06:54:01Z
2023-03
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/61525
https://doi.org/10.56042/ijc.v62i3.72062
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.62(03) [Mar 2023]