| Acceptance rate | 46% |
|---|---|
| Time to first decision | 6 months* |
| Time to decision with review | 50 days* |
*Approximate number of days
**The days mentioned above are averages and do not indicate exact durations. The process may vary for each article.
ACTA Pharmaceutica Sciencia
2017 , Vol 55 , Num 3
Classifying Druggability on Potential Binding Sites of Glycogen Synthase Kinase-3?: An In-Silico Assessment
1 Department of Pharmaceutical Chemistry, Institute of Pharmacy, Nirma University, Ahmedabad 382 481, India2 Department of Pharmaceutical Chemistry and Analysis, Ramanbhai Patel College of Pharmacy, Charotar University of Science and Technology, Changa 388 421, India
DOI : 10.23893/1307-2080.APS.05518 Viewed : 15791 - Downloaded : 10325 Putative binding sites of glycogen synthase kinase-3? (GSK-3?) have been identified by various computational methods; however, the druggability of these pockets is still unknown. Herein, we assessed a dataset of 24 Protein Data Bank (PDB) crystal structures of GSK-3? using SiteMap to compute the druggability of each identified site. The binding sites were assessed with two site-scoring functions known as the Druggability score (Dscore) and SiteScore (SScore) within SiteMap. An average of eight surface pockets were identified, of which pocket 1 (orthosteric site) and pocket 7 (allosteric site) exhibited ligand-binding characteristics, as analyzed by SiteScore. We further analyzed the druggability of each site with Dscore; pocket 1 proved to be a druggable site, and pocket 7 failed to meet the druggability criteria. The quantitative pocket properties of site 7 were further evaluated to identify plausible reasons for classification as a ?difficult? site. In conclusion, these results accurately classified binding sites of GSK-3?. Keywords : Allosteric sites, Binding sites; Druggability; Glycogen synthase kinase- 3; In silico