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

Journal of Public Health in Africa

Field Value
Title In silico study of phytochemicals contained in Brucea javanica in inhibiting the InhA enzyme as antituberculosis
Creator Sulistyowaty, Melanny I. Putra, Galih S. Ekowati, Juni Widiandani, Tri Matsunami, Katsuyoshi
Subject — Derivatives of brucein; bruceocide and yadanzioside; molecular docking; tuberculosis; brucea javanica; prediction
Description 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.
Publisher AOSIS
Date 2023-03-30
Type info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion — —
Format application/pdf
Identifier 10.4081/jphia.2023.2518
Source Journal of Public Health in Africa; Vol 14, S 1 (2023): 4th Joint Conference of UNAIR-USM, International Conference of Pharmacy and Health Sciences (ICPHS); 8 2038-9930 2038-9922
Language eng
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Rights Copyright (c) 2024 Melanny I. Sulistyowaty, Galih S. Putra, Juni Ekowati, Tri Widiandani, Katsuyoshi Matsunami