Original Research

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

Melanny I. Sulistyowaty, Galih S. Putra, Juni Ekowati, Tri Widiandani, Katsuyoshi Matsunami
Journal of Public Health in Africa | Vol 14, S 1 : 4th Joint Conference of UNAIR-USM, International Conference of Pharmacy and Health Sciences ICPHS| a129 | DOI: https://doi.org/10.4081/jphia.2023.2518 | © 2024 Melanny I. Sulistyowaty, Galih S. Putra, Juni Ekowati, Tri Widiandani, Katsuyoshi Matsunami | This work is licensed under CC Attribution 4.0
Submitted: 03 April 2024 | Published: 30 March 2023

About the author(s)

Melanny I. Sulistyowaty, Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
Galih S. 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

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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.

Keywords

Derivatives of brucein; bruceocide and yadanzioside; molecular docking; tuberculosis; brucea javanica; prediction

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