<em>In silico</em> study of phytochemicals contained in <em>Brucea javanica</em> in inhibiting the InhA enzyme as antituberculosis

Authors

  • Melanny Ika Sulistyowaty Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya
  • Galih Satrio Putra Department of Chemistry, Faculty of Mathematics and Natural Sciences, State University of Malang, Malang
  • Juni Ekowati Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya
  • Tri Widiandani Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya
  • Katsuyoshi Matsunami Graduate School of Biomedical and Health Sciences, Hiroshima University, Hiroshima

DOI:

https://doi.org/10.4081/jphia.2023.2518

Keywords:

Derivatives of brucein, bruceocide and yadanzioside, Molecular docking, Tuberculosis, Brucea javanica, Prediction

Abstract

Background: Currently Mycobacterium tuberculosis is found to be resistant to the treatment of tuberculosis with rifampin and isoniazid (INH) and often stated as multi-drug resistance (MDR). Knowledge and determination of biological properties of plant extracts is a source of drug candidates in various health fields. Therefore, natural products are important in the discovery of new drugs, especially in disease therapy, particularly for tropical dis- eases, tuberculosis. Brucea javanica, known as Buah Makasar, is found in many Asian countries including Indonesia. This plant fruit has a very bitter taste so it cannot be directly consumed and is often used as a traditional medicine to prevent some diseases, especially malaria. There has been no research on the effectiveness of Buah Makasar in tuberculosis.

Objective: This study aims to identify compounds contained in Brucea javanica, namely bruceines, bruceosides and yadanzio-sides in inhibiting the InhA enzyme found in the wall of Mycobacterium tuberculosis.

Methods: This in-silico study is using Molegro Virtual Docker (MVD) Ver. 5.5. We compared it to the native ligand, namely N-(4- Methylbenzoyl)-4-Benzylpiperidine (code: 4PI) and the reference drug standard, INH.

Results: In-silico results show that yadanziosides found in Brucea javanica have the potential to inhibit the InhA enzyme. Bruceoside F (-190.76 Kcal/mol) has the lowest MolDock score among the 27 other compounds. It is also having lower MolDock score than the native ligand 4PI (-120.61 Kcal/mol) and INH (- 54.44 Kcal/mol).

Conclusions: Brucea javanica can be considered as source of drug development for againts tuberculosis.

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Published

16-03-2023

How to Cite

Sulistyowaty, M. I., Putra, G. S., Ekowati, J., Widiandani, T., & Matsunami, K. (2023). <em>In silico</em> study of phytochemicals contained in <em>Brucea javanica</em> in inhibiting the InhA enzyme as antituberculosis. Journal of Public Health in Africa, 14(s1). https://doi.org/10.4081/jphia.2023.2518