Author(s):
Ahmad Dzulfikri Nurhan, Maria Apriliani Gani, Jamal Nasser Saleh Al-Maamari, Mahardian Rahmadi, Chrismawan Ardianto, Junaidi Khotib
Email(s):
junaidi-k@ff.unair.ac.id
DOI:
10.52711/0974-360X.2023.00194 
Address:
Ahmad Dzulfikri Nurhan1, Maria Apriliani Gani2, Jamal Nasser Saleh Al-Maamari2, Mahardian Rahmadi1, Chrismawan Ardianto1, Junaidi Khotib1*
1Department of Pharmacy Practice, Faculty of Pharmacy, Universitas Airlangga, Surabaya 60115, Indonesia.
2Doctoral Programme of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya 60115, Indonesia.
*Corresponding Author
Published In:
Volume - 16,
Issue - 3,
Year - 2023
ABSTRACT:
Allergic asthma is a chronic respiratory disease mediated by immunoglobulin E (IgE) and T helper type 2 (Th2) cells. Janus kinase 1 (JAK1) and JAK3, which are interleukin-4 signaling components, are crucial in Th2 cell differentiation. Thus, inhibition of JAK1 and JAK3 is a promising therapeutic target to treat allergic asthma. This study explores the potential of secondary metabolites from various medicinal plants to be developed as JAK1 inhibitors and JAK3 inhibitors through in silico studies. In silico drug-likeness and pharmacokinetic characteristics prediction were performed on 106 secondary metabolites from various medicinal plants using the SwissADME online tool. Molecular docking was carried out on 60 medicinal plant metabolites with characteristics that met the drug-likeness criteria by targeting the Janus kinases family proteins (JAK1, JAK2, JAK3, TYK2) using AutoDockVina software. For the results, a total of ten medicinal plant metabolites, namely aloe emodin; genistein; daidzein; glycitein; apigenin 7,4’-dimethyl ether; laburnetin; formononetin; afrormosin; kaempferol; and isothankunic acid, met the criteria for drug-likeness, had an excellent pharmacokinetic profile, and had appropriate binding energy to the target protein JAK1. Then, as many as three medicinal plant metabolites, namely madasiatic acid; madecassic acid; and lupeol also met the criteria for drug-likeness, had an excellent pharmacokinetic profile, and had proper binding energy to the target protein JAK3. In conclusion, this study was found that several medicinal plant metabolites potential to be developed as JAK1 inhibitors and JAK3 inhibitors.
Cite this article:
Ahmad Dzulfikri Nurhan, Maria Apriliani Gani, Jamal Nasser Saleh Al-Maamari, Mahardian Rahmadi, Chrismawan Ardianto, Junaidi Khotib. In silico Studies of Potential Drug-like Compounds from various Medicinal Plants: The Discovery of JAK1 Inhibitors and JAK3 Inhibitors. Research Journal of Pharmacy and Technology 2023; 16(3):1167-4. doi: 10.52711/0974-360X.2023.00194
Cite(Electronic):
Ahmad Dzulfikri Nurhan, Maria Apriliani Gani, Jamal Nasser Saleh Al-Maamari, Mahardian Rahmadi, Chrismawan Ardianto, Junaidi Khotib. In silico Studies of Potential Drug-like Compounds from various Medicinal Plants: The Discovery of JAK1 Inhibitors and JAK3 Inhibitors. Research Journal of Pharmacy and Technology 2023; 16(3):1167-4. doi: 10.52711/0974-360X.2023.00194 Available on: https://rjptonline.org/AbstractView.aspx?PID=2023-16-3-30
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