In silico study of phytochemicals contained in Brucea javanica in inhibiting the InhA enzyme as antituberculosis

Published: 16 March 2023
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  • Melanny Ika Sulistyowaty Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia.
  • Galih Satrio Putra Department of Chemistry, Faculty of Mathematics and Natural Sciences, State University of Malang, Malang, Indonesia.
  • Juni Ekowati Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia.
  • Tri Widiandani Department of Pharmaceutical sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia.
  • Katsuyoshi Matsunami Graduate School of Biomedical and Health Sciences, Hiroshima University, Hiroshima, Japan.

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. accessed in January 2021 accessed in January 2021

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