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Structure based virtual screening of GSK-3β: Importance of protein flexibility and induced fit |
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| Authors: | Nibha Mishra Arijit Basu Venkatesan Jayaprakash Ashoke Sharon Mahua Basu Kiran K. Patnaik |
| Affiliation: | 1. Department of Pharmaceutical Sciences, Birla Institute of Technology, Mesra, Ranchi 835 215, India;2. Department of Applied Chemistry, Birla Institute of Technology, Mesra, Ranchi 835 215, India;3. Shri Shikshayatan College, 11, Lord Sinha Road, Kolkata 700 071, India;4. Department of Computer Science and Engineering, Birla Institute of Technology, Mesra, Ranchi 835215, India |
| Abstract: | GSK-3β, one of the vital enzymes responsible for various phosphorylation catalysis. Induced fit mechanism and the presence of conserved water molecule(s) in the active site poses complexity during the process of virtual screening. The present investigation reveals the practical strategy to handle the induced fit mechanism of GSK-3β though flexible docking protocol. This protocol provides an enrichment of 70% in top 1% of the dataset with a rank correlation of >0.9 and found better in comparison to earlier reported protocols. |
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