EXPLORING PROTEIN TARGETS OF TRITERPENE SAPONINS (C₅₄H₈₆O₂₄): A BIOINFORMATICS APPROACH TO NOVEL THERAPEUTIC DEVELOPMENT

SETIYO BUDI SANTOSO; ALFIAN SYARIFUDDIN; ARIEF KUSUMA WARDANI; VIAN PUTRI WIDIASTUTI; MAY FAHTUN NINDA

doi:10.22159/ijap.2025.v17s3.04

Authors

SETIYO BUDI SANTOSO Department of Pharmacy, Universitas Muhammadiyah Magelang, Indonesia. Center for Digital Pharmacy Studies (Diphars), Universitas Muhammadiyah Magelang, Indonesia. Division of Pharmacology and Clinical Pharmacy, Universitas Muhammadiyah Magelang, Indonesia
ALFIAN SYARIFUDDIN Department of Pharmacy, Universitas Muhammadiyah Magelang, Indonesia. Center for Digital Pharmacy Studies (Diphars), Universitas Muhammadiyah Magelang, Indonesia. Division of Biological Pharmacy, Universitas Muhammadiyah Magelang, Indonesia
ARIEF KUSUMA WARDANI Department of Pharmacy, Universitas Muhammadiyah Magelang, Indonesia. Center for Digital Pharmacy Studies (Diphars), Universitas Muhammadiyah Magelang, Indonesia. Division of Chemistry in Pharmacy, Universitas Muhammadiyah Magelang, Indonesia
VIAN PUTRI WIDIASTUTI Department of Pharmacy, Universitas Muhammadiyah Magelang, Indonesia. Center for Digital Pharmacy Studies (Diphars), Universitas Muhammadiyah Magelang, Indonesia
MAY FAHTUN NINDA Department of Pharmacy, Universitas Muhammadiyah Magelang, Indonesia. Center for Digital Pharmacy Studies (Diphars), Universitas Muhammadiyah Magelang, Indonesia

DOI:

https://doi.org/10.22159/ijap.2025.v17s3.04

Keywords:

Chronic diseases, Biological targets, Protein interactions

Abstract

Objective: The exploration of triterpene saponins as novel therapeutic agents is essential due to the rising prevalence of chronic diseases and limitations of current treatments. These compounds exhibit diverse biological activities, particularly anti-inflammatory and anticancer effects; however, their systematic identification and protein target interactions remain underexplored.

Methods: Triterpene saponin compounds were identified using the KNApSAcK database, prioritized via the ChEMBL database, and further analyzed using SuperPred to predict high-confidence protein interactions. A protein interaction matrix was constructed to map therapeutic targets and clinical indications. Furthermore, glycosidic linkage variations among the compounds were examined using a Structure–Activity Relationship (SAR) approach based on valence bond theory, providing a comprehensive bioinformatics-based framework for therapeutic potential assessment.

Results: Seven compounds classified as triterpene saponins (C₅₄H₈₆O₂₄) were selected. Structural variations were observed in sugar moieties, side chains, functional groups, stereochemistry, and glycosidic linkages, contributing to their chemical diversity and potential specificity in protein interactions.

Conclusion: Our study highlights the potential of triterpene saponins (C₅₄H₈₆O₂₄) as promising drug candidates targeting key proteins, including APEX1, TLR-4, and KinaseP110.

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