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eISSN: 2581-9615 || CODEN: WJARAI || Impact Factor 8.2 ||  CrossRef DOI

Research and review articles are invited for publication in March 2026 (Volume 29, Issue 3) Submit manuscript

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

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

Husnul Khotimah 1, *, Widy Jatmiko 2, Dita Nur Azizah 2, Azkiya Asri Rahmaniar 2, Yuli Nugraeni 3, Ranny Rachmawati 4 and Diena Fuadiyah 5

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
Article DOI: 10.30574/wjarr.2024.21.2.0417
DOI url: https://doi.org/10.30574/wjarr.2024.21.2.0417
 
Received on 28 December 2023; revised on 02 February 2024; accepted on 04 February 2024
 
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.
 
Binding affinity; IL-6R; IL-1R1; TNFR-1
 
https://wjarr.com/sites/default/files/fulltext_pdf/WJARR-2024-0417.pdf

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Husnul Khotimah, Widy Jatmiko, Dita Nur Azizah, Azkiya Asri Rahmaniar, Yuli Nugraeni, Ranny Rachmawat and Diena Fuadiyah. Prediction of drug candidate from Rosmarinus officinalis L to inhibit IL-6R, IL-1R1, and TNF-α: In silico study. World Journal of Advanced Research and Reviews, 2024, 21(2), 252-260. Article DOI: https://doi.org/10.30574/wjarr.2024.21.2.0417

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