Prediction of drug candidate from Rosmarinus officinalis L to inhibit IL-6R, IL-1R1, and TNF-α: In silico study
1 Department Pharmacology and Toxicology, Faculty of Medicine, Universitas Brawijaya, Malang 65145, Indonesia.
2 Master Student in Biomedical Science Program, Faculty of Medicine, Universitas Brawijaya, Malang 65145, Indonesia.
3 Department of Conservative Dentistry, Faculty of Dentistry, Universitas Brawijaya, Malang 65145, Indonesia.
4 Department of Periodontology, Faculty of Dentistry, Universitas Brawijaya, Malang 65145, Indonesia.
5 Department of Oral Biology, Faculty of Dentistry, Universitas Brawijaya, Malang 65145, Indonesia.
Research Article
World Journal of Advanced Research and Review10.30574/wjarr.2024.21.2.0417
Publication history:
Received on 28 December 2023; revised on 02 February 2024; accepted on 04 February 2024
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.
Keywords:
Binding affinity; IL-6R; IL-1R1; TNFR-1
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Copyright © 2024 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0