Name
Title | ||
|---|---|---|
Structural Bioinformatics and Molecular Dynamics Simulations Studies of Cathepsins as a Potential Target for Drug Discovery. |
Abstract | ||
|---|---|---|
Prediction of three-dimensional structure of cathepsins, and molecular dynamics simulations of cathepsin S were studied by interaction with the drug molecule with virtual screening 681,158 compounds from ZINC database. The result of study showed top 1 ranked was obtained with drug molecule ZINC 23215439 reaction with cathepsin S. This demonstrates that the active site of cathepsin S Cys25, His164 and binding site Gln19 and Gly 20 are essential for interactions of cathepsin S-ZINC 23215439 inhibitor complex. Coulomb-SR and Lennard-Jones-SR interactions energy of amino acids and drug molecule ZINC code 23215439 which consisted in active site of cathepsin S have been evaluated. |
Year | DOI | Venue |
|---|---|---|
2012 | 10.1016/j.procs.2012.09.008 | Procedia Computer Science |
Keywords | Field | DocType |
cathepsin,homology modeling,virtual screening,cysteine proteinase | Data mining,Structural bioinformatics,Drug discovery,Binding site,Biochemistry,Computer science,Cathepsin,Cathepsin S,Active site,Bioinformatics,Virtual screening,Homology modeling | Journal |
Volume | ISSN | Citations |
11 | 1877-0509 | 0 |
PageRank | References | Authors |
0.34 | 604 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Surapong Pinitglang | 1 | 18 | 4.08 |
| Ratchanee Saiprajong | 2 | 0 | 0.34 |
| Tossaporn Dussadee | 3 | 0 | 0.34 |
| Khanok Ratanakhanokchai | 4 | 15 | 0.69 |