Prediction of drug candidate from Rosmarinus officinalis L to inhibit IL-6R, IL-1R1, and TNF-α: In silico study

Abstract

Tooth pain is a manifestation of pulpitis caused by dental caries. Toothache can be treated using eugenol. However, eugenol has several disadvantages, including its toxic effects on fibroblast pulp tissue in a dose-dependent manner. This research assesses the binding affinity of drug candidates, predicting physicochemical properties, pharmacokinetics, drug-likeness, LD50, and toxicity. Molecular docking results show that Rosmarinic acid, Carnosic acid, Carnosol, Ursolic acid can bind strongly to IL-6R and IL-1R1. Meanwhile, only the compounds Carnosic acid and Ursolic acid bind strongly to TNFR-1. Pharmacokinetic predictions of drug candidates show that only the Carnosol compound is able to penetrate the blood brain barrier and the human gastrointestinal tract. Drug-likeness prediction showed that all compounds met Lipinski's rule of five. However, the Ursolic acid compound has an MLOGP > 4.15. Toxicity prediction shows that Ursolic acid and Rosmarinic acid have a better LD50 than Eugenol.