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- W2009062285 abstract "Abstract The conformational behavior of four hexapeptide sequences (YRCXZC where X-Ala or Glu and Z=Pro, Phe or ΔPhe) with a disulfide linkage between Cys3 and Cys6 was studied using molecular mechanics (MM), molecular dynamics (MD) and simulated annealing molecular dynamics (SAMD) techniques with the aim of designing a COX-2 selective inhibitor. Sizewise, Pept-4 with sequence YRCA(ΔPhe)C was found suitable for selectively interacting in the COX-2 catalytic cavity. The same was docked in the active cavities of COX-2 and COX-1. The MD simulations on the complexes were carried out for 250 ps using AMBER 5.0. The average interaction energies of the peptide with the two isoforms of cyclooxygenase (COX) were of the same order (−122.8 and −126 kcal/mol). The interaction of the peptide was predominantly (79 and 70% in complexes with COX-2 and COX-1, respectively) hydrophobic. The conformation of ΔPhe5 in the case of Pept-4–COX-2 complex was in αR/γR region, while in Pept-4–COX-1, it was in the lower permissible γL region of Ramachandran map. There were several differences in the contacts of amino acid side chains in the two cases. The most important being binding of Glu524 and Tyr355. RMSD of backbone Cα atoms in Pept-4–COX-1 was larger indicating more strain in the enzyme conformation. On the basis of these differences, we propose that Pept-4 could be a selective inhibitor for COX-2." @default.
- W2009062285 created "2016-06-24" @default.
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- W2009062285 date "2002-01-01" @default.
- W2009062285 modified "2023-10-14" @default.
- W2009062285 title "Design of peptides and peptidomimetics as COX-2 selective inhibitors" @default.
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- W2009062285 doi "https://doi.org/10.1016/s0166-1280(01)00659-5" @default.
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