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J Herbmed Pharmacol. 2025;14(4): 496-503.
doi: 10.34172/jhp.2025.53077
  Abstract View: 19
  PDF Download: 11

Original Article

Potential drugs for asthma allergy: In Silico study and ADMET prediction of secondary metabolites derived from Curcuma longa Linn. rhizome

Yusuf Alif Pratama 1 ORCID logo, Honey Dzikri Marhaeny 1 ORCID logo, Mahardian Rahmadi 2 ORCID logo, Kevser Ӧzdemir 3 ORCID logo, Hilal Bardakcı 4 ORCID logo, Ahmed Abdallah Hasan 5 ORCID logo, Burkhard Kleuser 5 ORCID logo, Muhammad Taher 6 ORCID logo, Junaidi Khotib 2* ORCID logo

1 Doctoral Degree in Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya 60115, Indonesia
2 Department of Pharmacy Practice, Faculty of Pharmacy, Universitas Airlangga, Surabaya 60115, Indonesia
3 Department of Pharmacognosy, Faculty of Pharmacy, Fırat University, Elazığ, 23200, Turkiye
4 Department of Pharmacognosy, Faculty of Pharmacy, İstinye University, İstanbul, 34010, Turkiye
5 Department of Pharmacology and Toxicology, Institute of Pharmacy, Freie Universität Berlin, Berlin 14195, Germany
6 Department of Pharmaceutical Technology, Kulliyyah of Pharmacy, International Islamic University Malaysia, Pahang 25200, Malaysia
*Corresponding Author: Junaidi Khotib, Email: junaidi-k@ff.unair.ac.id

Abstract

Introduction: An allergy is a hypersensitivity reaction generally mediated by the immune system, which is usually followed by an increase in IgE levels. The early phase of the molecular pathogenesis of allergies begins with the binding activation of the allergen and protease-activated receptor, followed by the phosphorylation of the three protein kinases. The role of p38 MAPK, ERK1/2, and JNK are integral to the pathophysiology of allergic asthma. Curcuma longa has been known as an anti-inflammatory herbal medicine that has a potential to be an asthma allergy drug. The in silico and absorption, distribution, metabolism, excretion, and toxicology (ADMET) prediction studies were conducted to identify the C. longa secondary metabolites as a potential asthma allergy drug. Those compounds suggest the molecular activity inhibition in the inflammatory pathways underlying allergic manifestations.

Methods: Candidate compounds that fulfilled Lipinski’s theoretical requirements were docked to three protein kinases using Molegro Virtual Docker Version 5.5. The rerank score of each compound was compared with those of the standard ligand and existing drug.

Results: At least two compounds with rerank scores consistently lower or comparable to the existing ligands and drugs, namely compound A (1,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-4,6-heptadien-3-one) and compound B (Bisdesmethoxycurcumin), were identified. The ADMET profile gave an outstanding result to be developed as a drug candidate.

Conclusion: The secondary metabolites derived from C. longa exhibit potent inhibitory effects on those three kinases. This strategy seems to hold a significant potential for developing novel therapeutics targeting inhalant-induced allergies.


Implication for health policy/practice/research/medical education:

The in silico study comes as an initial study for drug development. This study relies on predicting a drug candidate’s affinity with its receptor. It will be helpful in drug development to eliminate inactive drugs using the affinity binding value compared with the native ligand.

Please cite this paper as: Pratama YA, Marhaeny HD, Rahmadi M, Ozdemir K, Bardakci H, Hasan AA, et al. Potential drugs for asthma allergy: In Silico study and ADMET prediction of secondary metabolites derived from Curcuma longa Linn. rhizome. J Herbmed Pharmacol. 2025;14(4):496-503. doi: 10.34172/jhp.2025.53077.

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Submitted: 15 Apr 2025
Revision: 21 Jun 2025
Accepted: 01 Sep 2025
ePublished: 01 Oct 2025
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