Potential activity of Stevia rebaudiana Bert. in Inhibiting Cyclooxygenase and Lipooxygenase Enzymes as Anti-inflammatory Candidates: A Molecular Docking Study and ADMET Prediction

Abstract

Stevia rebaudiana Bert. is one of the plants that has been traditionally used to treat inflammation. Numerous articles have reported scientific evidence of the anti-inflammatory activity of Stevia rebaudiana Bert. However, research regarding the bioactive contributing to its anti-inflammatory activity has never been discovered. This study was implemented to identify the molecules regulating the anti-inflammatory activity of Stevia rebaudiana Bert. and assess their pharmacokinetics and toxicological profile. The potent phytochemical derived from Stevia rebaudiana Bert. was screened via a molecular docking approach using autodock 4.2 assisted by ADT interface to COX-1, COX-2, and 5-LOX. The ADMET assessment was undertaken via biosig pkCSM web server. Molecular docking results revealed that β-sitosterol, campesterol, and stigmasterol exhibited high affinity to COX-1, COX-2, and 5-LOX with free energy of binding value of -11.12, -11.43, and -10.62 kcal/mol for COX-1, -11.45, -11.34, and -11.84 kcal/mol for COX-2, and -5.95, -11.34, and -9.08 kcal/mol for 5-LOX, respectively. The ADMET prediction also indicated those bioactive have an excellent pharmacokinetics and toxicity profile. Therefore, β-sitosterol, campesterol, and stigmasterol can be considered to be developed as anti-inflammation agents. However, further research regarding their anti-inflammatory activities including in vitro and in vivo assays is necessary to be implemented. 
 Keywords: anti-inflammation, molecular docking, Stevia rebaudiana Bert.