Aspirin-aromatic amino acid conjugates as selective Cox-2 inhibitors: A docking study
Abstract
Purpose: To examine eight compounds in which aspirin was conjugated with aromatic amino acids virtually using docking studies for their ability to inhibit cyclooxygenase 2 (Cox-2) enzyme.
Methods: The compounds were drawn, energy minimised and then docked into the active site of Cox-2 along with celecoxib for comparison using GOLD docking program.
Results: Five of the designed compounds docked into the active site with a bent conformation producing a pose similar to that of celecoxib, with the aromatic amino acid moiety facing the outside of the active site. The interactions were mainly hydrophobic with some hydrogen bonds formed between the compounds and the key residues in the active site. Although the obtained scores were less than that of celecoxib, they were the top ranked poses in the solutions generated for each compound.
Conclusion: The conjugation of aspirin with amino acids may offer a potential for the development of selective, but safe, Cox-2 inhibitors.
Submission of a manuscript to this journal is a representation that the manuscript has not been published previously and is not under consideration for publication elsewhere.
All authors named in each manuscript would be required to sign a form (to be supplied by the Editor) so that they may retain their copyright in the article but to assign to us (the Publishers) and its licensees in perpetuity, in all forms, formats and media (whether known or created in the future) to (i) publish, reproduce, distribute, display and store the contribution, (ii) translate the contribution into other languages, create adaptations, reprints, include within collections and create summaries, extracts and/or abstracts of the contribution, (iii) create any other derivative works(s) based on the contribution, (iv) to exploit all subsidiary rights in the contribution, (v) the inclusion of electronic links from the contribution to third party material where-ever it may be located, and (vi) license any thrid party to do any or all of the above.
