Role of water in cyclooxygenase catalysis and design of anti-inflammatory agents targeting two sites of the enzyme
Abstract While designing the anti-inflammatory agents targeting cyclooxygenase-2 (COX-2), we first identified a water loop around the heme playing critical role in the enzyme catalysis. The results of molecular dynamic studies supported by the strong hydrogen-bonding equilibria of the participating...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2020-07-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-020-67655-6 |