Mahmood HM Jasim1,2,
Mohammed N Abed1,2,
Mohannad E Qazzaz3,
Mohanad Alfahad4,
Fawaz A Alassaf1 
For correspondence:- Fawaz Alassaf Email: Fawaz.Alassaf@uomosul.edu.iq Tel:+9647502274465
Accepted: 24 February 2021 Published: 31 March 2021
Citation: Jasim MH, Abed MN, Qazzaz ME, Alfahad M, Alassaf FA. Aspirin-aromatic amino acid conjugates as selective Cox-2 inhibitors: A docking study. Trop J Pharm Res 2021; 20(3):579-583 doi: 10.4314/tjpr.v20i3.20
© 2021 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..
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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