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 atoms, radical stabilization energies, the pKa of the H-donor/acceptor sites and the cyclooxygenase activity of pertinent muCOX-2 ravelled the working of the water-peptide channel for coordinating the flow of H·/electron between the heme and Y385. Based on the working of H·/electron transfer channel between the 12.5 Å distant radical generation and the radical disposal sites, a series of molecules was designed and synthesized. Among this category of compounds, an appreciably potent anti-inflammatory agent exhibiting IC50 0.06 μM against COX-2 and reversing the formalin induced analgesia and carageenan induced inflammation in mice by 90% was identified. Further it was revealed that, justifying its bidentate design, the compound targets water loop (heme bound site) and the arachidonic acid binding pockets of COX-2.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Kaur M,Kaur B,Kaur J,Kaur A,Bhatti R,Singh Pdoi
10.1038/s41598-020-67655-6subject
Has Abstractpub_date
2020-07-01 00:00:00pages
10764issue
1issn
2045-2322pii
10.1038/s41598-020-67655-6journal_volume
10pub_type
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