Aspirin-aromatic amino acid conjugates as selective Cox-2 inhibitors: A docking study
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.
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