Network Pharmacology and Molecular Docking Analysis of Allium tuberosum-Derived Bioactive Compounds as Potential Therapeutic Agents for Malaria

DOI

10.2991/978-94-6239-807-8_5How to use a DOI?

Keywords

Allium tuberosum; enrichment analysis; malaria; molecular docking; network pharmacology

Abstract

Malaria remains a major global health burden amid rising concerns over artemisinin resistance, highlighting the need for new antimalarial candidates with broader mechanisms of action. This study aimed to identify the antimalarial potential of Allium tuberosum phytoconstituents through an integrated network pharmacology and AI-assisted molecular docking approach. A total of 45 bioactive compounds were retrieved from the KNAPSACK database, of which 7 compounds met the ADMET screening criteria. Network pharmacology identified 88 shared targets between A. tuberosum and malaria-associated genes, with STAT3 selected as the primary hub gene based on CytoHubba MCC analysis. GO and KEGG enrichment analyses revealed significant involvement of oxidative stress response, nuclear receptor signaling, IL-17 signaling, and arginine metabolism pathways relevant to malaria pathogenesis. AlphaFold2 predicted a STAT3 structure with a mean pLDDT of 83.8 and a pTM of 0.698, subsequently used for DiffDock-L binding pocket prediction and molecular docking. C7 showed the strongest binding affinity toward STAT3 (S-score − 13.2736 kcal/mol), outperforming the reference compound (−8.5137 kcal/mol) through hydrogen bond interactions with GLU357 and GLN448 within the STAT3 SH2 domain. These findings suggest that A. tuberosum bioactive compounds, particularly C7, has potential to be candidate antimalarial agents targeting STAT3-mediated inflammatory pathways. Further in vitro and in vivo validation is required to confirm these findings.

Copyright

© 2026 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Download article (PDF)

TY  - CONF
AU  - Kiky Martha Ariesaka
AU  - Moh. Mirza Nuryady
PY  - 2026
DA  - 2026/10/24
TI  - Network Pharmacology and Molecular Docking Analysis of Allium tuberosum-Derived Bioactive Compounds as Potential Therapeutic Agents for Malaria
BT  - Proceedings of the Malang International Conference on Medical and Health Sciences (MICROMEDHS 2026)
PB  - Atlantis Press
SP  - 44
EP  - 56
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6239-807-8_5
DO  - 10.2991/978-94-6239-807-8_5
ID  - Ariesaka2026
ER  -