J Herbmed Pharmacol. 2023;12: 469-482.
doi: 10.34172/jhp.2023.44672
  Abstract View: 376
  PDF Download: 208

Original Article

Phytochemical profiling, pharmacology prediction, and molecular docking study of Chromolaena odorata extract against multiple target proteins in wound healing

Nur ‘Ainun Mokhtar 1,2* ORCID logo, Fatahiya Mohamed Tap 3 ORCID logo, Nur Hannani Ahmad Rozani 3 ORCID logo, Nurul Bahiyah Ahmad Khairudin 2* ORCID logo, Roshafima Rasit Ali 2 ORCID logo

1 Faculty of Pharmacy, UiTM Cawangan Pulau Pinang, Kampus Bertam, 13200 Kepala Batas, Pulau Pinang, Malaysia
2 Malaysia-Japan International Institute of Technology, Universiti Teknologi Malaysia, International Campus, Jalan Sultan Yahaya Petra, 54100 Kuala Lumpur, Malaysia
3 School of Chemical Engineering, College of Engineering, Universiti Teknologi MARA Cawangan Terengganu, Kampus Bukit Besi, 23200 Dungun, Terengganu, Malaysia
*Corresponding Authors: Nur ‘Ainun Mokhta, Email: nurain2942@uitm.edu.my; Bahiyah Ahmad Khairudin, Email: r-bahiah@utm.my


Introduction: Wounds have a significant influence on socioeconomic and the quality of life. Many attempts have been taken to produce advanced wound dressing to fulfill demands. The incorporation of natural therapeutics like medicinal plants in wound dressings is currently popular. However, several medications have failed to enter the market due to inadequate pharmacokinetics data. Computer-aided tools are now available as advanced drug discovery methods, which can be used to screen pharmaceuticals from phytochemicals found in various medicinal plants. This study aims to evaluate the phytoconstituents of Chromolaena odorata extract and its pharmacological potential as a wound-healing agent.

Methods: Phytoconstituents from C. odorata were identified using qualitative screening methods and gas chromatography-mass spectrometry (GC-MS), and their mechanistic properties were assessed using molecular docking and SwissADME tools.

Results: Current works revealed that the topmost phytoconstituents in C. odorata were phytol (49.83%), hexadecanoic acid ethyl ester (9.40%), linolenic acid (8.07%), and squalene (3.53%). Through SwissADME analysis, all four topmost compounds obeyed Lipinski’s Rule of 5. In silico molecular docking study of these top phytoconstituents against several protein targets involved in wound healing revealed that squalene had the highest binding affinity to GSK3-β (-6.8 kJ/ mol), MMP-9 (-7.4 kJ/mol), and COX-2 (-8.6 kJ/mol) as compared to other ligands (phytol, linolenic acid, and hexadecenoic acid ethyl ester).

Conclusion: These findings suggest that the most prominent compound that contributes to C. odorata’s wound healing capacity is squalene and the incorporation of C. odorata in potential wound dressing formulation is justified.

Keywords: Squalane, Gas chromatography-mass spectrometry, Drug design, Glycogen synthase kinase 3 beta, Cyclooxygenase 2 inhibitor, Matrix metalloproteinase 9

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

This study provides insight into Chromolaena odorata’s valuable phytochemical compounds. Molecular docking as well as adsorption, distribution, metabolism, and excretion (ADME) prediction performed in this study provide more evidence of C. odorata’s wound-healing potential by elucidating its inhibitory activity against pivotal protein targets during the inflammation, proliferation, and remodeling stages of wound healing. The information presented in this paper serves as preliminary data for any wound healing product planned to be prepared with C. odorata extracts or any of its phytoconstituents.

Please cite this paper as: Mokhtar NA, Mohamed Tap F, Ahmad Rozani NH, Ahmad Khairudin NB, Rasit Ali R. Phytochemical profiling, pharmacology prediction, and molecular docking study of Chromolaena odorata extract against multiple target proteins in wound healing. J Herbmed Pharmacol. 2023;12(4):469-482. doi: 10.34172/jhp.2023.44672.

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Submitted: 20 Oct 2022
Revision: 30 Mar 2023
Accepted: 30 Mar 2023
ePublished: 10 Aug 2023
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