Exploring Molecular Docking Strategies to Target COX-1 Pain Receptors With Caffeic Acid, Caftaric Acid, Alkyl Amide, and Indomethacin Ligands in the Context of Fibromyalgia: A Pyrex Software Approach

Aim This research investigates the potential therapeutic effects of four ligands on fibromyalgia-related pain: caffeic acid, Caftaric acid, alkyl amide, and indomethacin. It will achieve this by studying their interaction with Cox-1 pain receptors. Computational simulations will gain insights into the binding affinities and molecular interactions between these ligands and Cox-1. Materials and Methods Pyrex software will be used to employ molecular docking techniques for this study. The analysis will focus on four ligands with diverse origins and mechanisms of action: caffeic acid, Caftaric acid, alkyl amide, and indomethacin. Results The analysis showed that alkyl amide exhibited promising binding energy (-9), better than the reference ligand indomethacin. The values for Caftaric acid (-8.2) and Caffeic acid (-6.5) were comparable to the redocking score. The ADME prediction of Alkylamide showed good gastrointestinal absorption and comparably higher log p values. Conclusion The main objective of this research is to bridge the gap between computational modeling and clinical applications of fibromyalgia treatment. The findings will provide valuable insights for future experimental studies and potential advancements in managing fibromyalgia.