Comparative Computational Screening of α-, β-, and γ-Mangostin Targeting Scytalone Dehydratase in Pyricularia oryzae for Sustainable Rice Production in Indonesia

Sheefa Indri Febriana; Fani Fajriyah; Ristia Elisa; Urfi Akhila; Muhammad Rafif

doi:10.21009./joc.13.04

Authors

Sheefa Indri Febriana Universitas Diponegoro
Fani Fajriyah Universitas Diponegoro
Ristia Elisa Universitas Diponegoro
Urfi Akhila Universitas Diponegoro
Muhammad Rafif Universitas Diponegoro

DOI:

https://doi.org/10.21009./joc.13.04

Keywords:

Mangostin Isomers, Pyricularia Oryzae, Scytalone Dehydratase

Abstract

Rice productivity in Indonesia faces serious threats from rice blast disease caused by Pyricularia oryzae. This study evaluates and compares the potential of α-, β-, and γ-mangostin as Scytalone Dehydratase (SDH) inhibitors using a molecular docking and physicochemical profiling approach. Molecular docking simulations via PyRx revealed that α-, γ-, and β-mangostin exhibited binding affinities of -7.3, -7.2, and -6.9 kcal/mol, respectively. Interaction analysis showed that α- and γ-mangostin established more favorable interactions within the active site of the SDH enzyme. SwissADME evaluation indicated that all isomers possess generally favorable physicochemical properties despite poor water solubility. These findings identify α- and γ-mangostin as promising inhibitor candidates, supporting the development of environmentally friendly biofungicides for sustainable rice blast management in Indonesia.

ABSTRAK

Produktivitas padi di Indonesia menghadapi ancaman serius dari penyakit blas yang disebabkan oleh Pyricularia oryzae. Penelitian ini mengevaluasi dan membandingkan potensi α-, β-, and γ-mangostin sebagai inhibitor Scytalone Dehydratase (SDH) menggunakan pendekatan penambatan molekuler (molecular docking) dan profil fisikokimia. Simulasi penambatan molekuler melalui PyRx menunjukkan bahwa α-, γ-, and β-mangostin masing-masing memiliki binding affinity sebesar -7,3, -7,2, dan -6,9 kcal/mol. Analisis interaksi mengungkapkan bahwa α- and γ-mangostin membentuk interaksi yang lebih optimal pada sisi aktif enzim SDH. Evaluasi SwissADME menunjukkan bahwa seluruh isomer memiliki sifat fisikokimia yang baik meskipun kelarutannya dalam air tergolong rendah. Temuan ini mengidentifikasi α- and γ-mangostin sebagai kandidat inhibitor potensial guna mendukung pengembangan biofungisida ramah lingkungan untuk pengendalian penyakit blas padi di Indonesia.

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