Interaction Study of 1, 3 Substituted Isatin Derivatives with Anti Inflammatory Properties with Cyclooxygenase 1 and 2 Enzymes by Molecular Docking Method

Inflammation as the body's defense response is accompanied with various diseases. Prostaglandins are major mediators of inflammation produced by the cyclooxygenase enzymes.  So inhibitors of these enzymes can be effective in treating inflammation. There are reports of inhibition of these enzymes by isatin derivatives to control inflammation. Isatin is a heterocyclic compound whose derivatives have been shown outstanding biological profile in medicinal chemistry studies especially anti-inflammatory effects. In this study, derivatives of isatin were investigated for interaction with cyclooxygenase enzymes in order to confirm the experimental   results   whit theory to suggest a possible mechanism. Methods: In this study, some of the isatin –based synthesized derivatives which have been shown anti-inflammatory effects in  in- vitro tests, evaluated by  docking program for interaction with cyclooxygenase 1 and 2 enzymes. Also, the pharmacokinetic properties and compliance with the Lipinski law of synthesized compounds were investigated. Results: The results showed that compounds I2 and I3 have the lowest values of binding energy to both forms of the cyclooxygenase enzymes. All studied compounds followed Lipinski's law. Conclusion: Compounds I2 and I3 showed moderate anti-inflammatory activity in in vitro anti-inflammatory studies which is in accordance with docking studies. It can be a confirmation of the possible mechanism of these compounds through inhibition of this enzyme. ٍEnzyme inhibition studies by these derivatives through diagnostic kits are also required for more confirmation.