| Autor: |
Maahury, Mirella Fonda, Allo, Veliyana Londong |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2023, Vol. 2588 Issue 1, p1-8, 8p |
| Abstrakt: |
Lawsone is a natural compound that gives red-orange dye. Computational calculation using DFT for lawsone and molecular docking to enzyme gyrase from E.Coli and S. Aureus have been done. The lawsone and its derivatives as ligand inhibitors have optimized in the gas phase using DFT/B3LYP with functional 6-31G(d). Optimized structure of lawsone and its derivative being in one plane (planar). Therefore, research on the target enzyme with lawsone is known to have antibacterial activity using computer simulations assisted by molecular modeling and docking. This preliminary study shows that lawsone compounds (free binding energy for 3G7B about -5.7 kcal/mol) have enough potency as antibacterial. This reason can be seen from the energy's stability and the number of interactions with enzyme gyrase from E. Coli. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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