Molecular Docking, In-Vitro studies of Ursolic acid and its Derivatives as targets for COX-1, COX-2 Enzymes for Antioxidant properties

Abstract

Background: A number of clinical disorders are significantly influenced by chronic inflammation and oxidative stress. Ursolic acids (UAs) and their derivatives have shown promise as inflammatory response modifiers and antioxidants. This study's objective was to thoroughly evaluate their antiinflammatory and antioxidant activities utilising in vitro tests, molecular docking simulations, and ADMET assessments.

Aim: The primary goals of this research were to determine how UA and its derivatives interact with COX-1 and COX-2 enzymes, investigate antioxidant effects of these compounds in cellular models, and forecast their pharmacokinetic and safety profiles for potential therapeutic use.

Methodology: To investigate the molecular interactions and binding affinities of UA and its derivatives with COX-1 and COX-2 active sites, molecular docking investigations were carried out. In-vitro research was measured and their antioxidant activities assessed in order to determine the possible anti-inflammatory effects.

 Results: Strong binding contacts between UA and its derivatives and the active sites of both COX-1 and COX-2 enzymes were seen in the molecular docking simulation, indicating the possibility of dual inhibition. Studies conducted in vitro confirmed  antioxidant characteristics of these compounds by demonstrating a considerable decrease in pro-inflammatory mediators as well as an increase in antioxidant enzyme activities.  

Conclusion: Based on molecular docking, in vitro tests, ursolic acid and its derivatives have promise  antioxidant capabilities. A promising contender for future drug development efforts focused at disorders characterised by oxidative stress is the combined inhibition of COX-1 and COX-2 enzymes, coupled with favourable pharmacokinetic properties. This comprehensive analysis emphasises the broad therapeutic potentials of UA and its derivatives in the development of new drugs.