Ontology highlight
ABSTRACT:
SUBMITTER: Kaur M
PROVIDER: S-EPMC7329864 | biostudies-literature | 2020 Jul
REPOSITORIES: biostudies-literature
Kaur Manpreet M Kaur Baljit B Kaur Jagroop J Kaur Anudeep A Bhatti Rajbir R Singh Palwinder P
Scientific reports 20200701 1
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 pK<sub>a</sub> of the H-donor/acceptor sites and the cyclooxygenase activity of pertinent muCOX-2 ravelled the working of the water-peptide channel for coordinating t ...[more]