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- Title
Prediction of functionally important residues in Butyrylcholinesterase by Protein-protein and protein-ligand interactions.
- Authors
Rajender, R.; Rao, Allam Appa; Rao, P. Srinivasa; Sridhar, G. R.
- Abstract
The major activities in the cell are coordinated by a variety of proteins or enzymes and one such protein, butyrylcholinesterase (BChE) was selected due to the uncharted pharmacological function of the enzyme as well as its effect on dietary fats and role in modulating obesity and type-2 diabetes. In the present work, the structural and functional features of butyrylcholinesterase were considered to study the importance of surface residue interactions between BChE and other proteins of functional significance, extracted from level-3 of STRING database. Nearly 32 proteins with 3-dimensional structures were subjected to protein-protein interaction analysis using Hex software with default parameters. Analysis resulted in predominant interaction with Choline O-acetyltransferase (2FY2: -575.58 kcal/mol) in level-1 and -507.53 kcal/mol interaction energy with Glutamic--pyruvic transaminase 2 (3IHJ) and level-3 proteins represented dock scores between -217.05 to -467.41 kcal/mol respectively, with Serum paraoxonase/arylesterase 2 (1AYM) reported with better interactions. In the next step, to elucidate the potentiality of binding ligands to the active site region of BChE (1P0M), proteinligand docking studies were initiated using Molegro software. Crystallographically bound chemical ligands are extracted from 12 proteins and default parameters are used in the analysis. Docking routine revealed scores ranging from -71.32 kcal/mol to -225.43 kcal/mol. Neuropathy target esterase (gene: PNPLA6) bound ligand displayed better dock score than the remaining and exhibited favourable H-bond interactions with Asn289 and Leu286.
- Subjects
BUTYRYLCHOLINESTERASE; PROTEIN-protein interactions; CHOLINE; ACETYLTRANSFERASES; AMINOTRANSFERASES; NEUROPATHY
- Publication
Drug Invention Today, 2011, Vol 3, Issue 8, p193
- ISSN
0975-7619
- Publication type
Article