Evaluation of the anti-inflammatory activity of esters and amides piperine analogs an in silico study.

In our work, the Autodock 4.2 and Discovery studio programs were used to develop in silico potentially more potent and with more affinity inhibitors of COX-2; a therapeutic target involved in treating inflammation. We chose piperine as a starting molecule, which has proven in several studies its anti-inflammatory activity, a collection of 28 similar molecules of piperine (amide and ester analogues) schematized by Chemsketch were tested towards the active site of COX-2, at the end of this docking, 10 molecules revealed better scores compared to piperine This study allowed us to reveal these analogues as new inhibitors theoretically more selective and active towards COX-2. Finally, the application of Lipinski's rules and the verification of water solubility and accessibility to synthesis and pharmacokinetic parameters inform us positively about the ADME properties of these new molecules.