In silico analysis of scopoletin isolated from plant species as a Cyclooxygenase-2 inhibitor analgesic agent

Abstract

Pain is generated as a natural defense response of organisms to possible tissue damage or a particular sensory stimulus. Search for new treatments has led to the study of active plant compounds, which have shown promise in in vivo preclinical trials. The analgesic potential of species of the genus Persea has been demonstrated and this is attributed to scopolotin. Studies reveal an effect similar to AINEs, so pain inhibition would be related to its interaction with cyclooxygenase-2. The purpose of this study is to determine in silico the analgesic effect of scopolotin, and also to evaluate its pharmacokinetic, toxicological and drugability characteristics, using bioinformatic tools. The results indicate an interaction energy of -7.2 kcal/mol for scopolotin and the enzyme, establishing hydrogen bonds with residues Ser530 and Tyr385. The pharmacokinetic, drugability, toxicological and molecular docking analysis, indicate that scopolotin has good characteristics to be a drug with analgesic activity, via the inhibition of the enzyme cyclooxygenase-2.