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

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Title Statement <p>3D-QSAR, design, docking and <em>in silico</em> ADME studies of indole-glyoxylamides and indolyl oxoacetamides as potential pancreatic lipase inhibitors</p>
 
Added Entry - Uncontrolled Name Munshi, Nafesa K; Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be University), Pune-411 038, Maharashtra, India
Yadav, Savita S; Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be University), Pune-411 038, Maharashtra, India
 
Uncontrolled Index Term 3D-QSAR, Field based, Atom based, Indole glyoxylamide, Indolyl oxoacetamides, Pancreatic lipase inhibition, Anti-obesity
 
Summary, etc. <p style="text-align: justify;">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 R<sup>2</sup>, R<sup>2</sup>CV, stability, F-value, P-value, RMSE, Q<sup>2</sup>, 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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2023-03-17 15:15:07
 
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http://op.niscair.res.in/index.php/IJC/article/view/72062
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 62, ##issue.no## 3 (2023): Indian Journal of Chemistry-(IJC)
 
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