Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study

Clicks: 305
ID: 266219
2011
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal
Star

Ranked #12 of 27 articles by views in journal of molecular modeling

Most read Least read

Bar heights use a square-root scale.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Binding of several bisindolylmaleimide (BIS) like (BIS-3, BIS-8 and UCN1) and other ligands (H89, SB203580 and Y27632) with the glycogen synthase kinase-3 (GSK-3β) has been studied using combined docking, molecular dynamics and Poisson-Boltzmann surface area analysis approaches. The study generated novel binding modes of these ligands that can rationalize why some ligands inhibit GSK-3β while others do not. The relative binding free energies associated with these binding modes are in agreement with the corresponding measured specificities. This study further provides useful insight regarding possible existence of multiple conformations of some ligands like H89 and BIS-8. It is also found that binding modes of BIS-3, BIS-8 and UCN1 with GSK-3β and PDK1 kinases are similar. These new insights are expected to be useful for future rational design of novel, more potent GSK-3β-specific inhibitors as promising therapeutics.
Reference Key
jena2011journalbinding Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Nihar R. Jena;Nihar R. Jena;
Journal journal of molecular modeling
Year 2011
DOI
doi:10.1007/s00894-011-1065-9
URL
https://doi.org/10.1007/s00894-011-1065-9
Keywords
molecular medicine characterization and evaluation of materials computer appl. in life sciences theoretical and computational chemistry computer applications in chemistry

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.