Name
Title | ||
|---|---|---|
Evaluating QM/MM free energy surfaces for ranking cysteine protease covalent inhibitors. |
Abstract | ||
|---|---|---|
One tactic for cysteine protease inhibition is to form a covalent bond between an electrophilic atom of the inhibitor and the thiol of the catalytic cysteine. In this study, we evaluate the reaction free energy obtained from a hybrid quantum mechanical/molecular mechanical (QM/MM) free energy profile as a predictor of affinity for reversible, covalent inhibitors of rhodesain. We demonstrate that the reaction free energy calculated with the PM6/MM potential is in agreement with the experimental data and suggest that the free energy profile for covalent bond formation in a protein environment may be a useful tool for the inhibitor design. |
Year | DOI | Venue |
|---|---|---|
2020 | 10.1021/acs.jcim.9b00847 | JOURNAL OF CHEMICAL INFORMATION AND MODELING |
DocType | Volume | Issue |
Journal | 60 | 2 |
ISSN | Citations | PageRank |
1549-9596 | 0 | 0.34 |
References | Authors | |
0 | 6 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Clauber Costa | 1 | 0 | 0.34 |
| Vinícius Bonatto | 2 | 0 | 0.34 |
| Alberto Santos | 3 | 0 | 0.34 |
| Jerônimo Lameira | 4 | 0 | 2.70 |
| Andrei Leitão | 5 | 5 | 2.04 |
| Carlos A. Montanari | 6 | 14 | 4.20 |