COMPUTATIONAL INVESTIGATION OF THE ANTICOAGULANT POTENTIAL OF SARGASSUM SP. BIOACTIVE COMPOUNDS

FRANCISCA DIANA ALEXANDRA; MARIANTI A.  MANGGAU; MUH.NASSRUM MASSI; YANTI LEMAN; YSRAFIL YSRAFIL

doi:10.22159/ijap.2026v18i1.56715

Authors

FRANCISCA DIANA ALEXANDRA Faculty of Medicine, Hasanuddin University, Tamalanrea, Makassar-90245, Indonesia. Department of Pharmacotherapy, Faculty of Medicine, Universitas Palangka Raya, Palangka Raya-73111, Indonesia
MARIANTI A. MANGGAU Department of Pharmacy, Faculty of Pharmacy, Hasanuddin University, Tamalanrea, Makassar-90245, Indonesia
MUH.NASSRUM MASSI Faculty of Medicine, Hasanuddin University, Tamalanrea, Makassar 90245, Indonesia
YANTI LEMAN Department of Pharmacology, Faculty of Medicine, Universitas Hasanuddin, Makassar, Indonesia
YSRAFIL YSRAFIL Department of Pharmacotherapy, Faculty of Medicine, Universitas Palangka Raya, Palangka Raya-73111, Indonesia https://orcid.org/0000-0002-5980-7525

DOI:

https://doi.org/10.22159/ijap.2026v18i1.56715

Keywords:

Anticoagulant, Bioactive compounds, Molecular dynamics, Network pharmacology, Sargassum sp

Abstract

Objective: This study investigates the anticoagulant potential of bioactive compounds from Sargassum sp. using computational techniques. The goal is to explore their ability to modulate thrombosis, coagulation, and inflammation-related pathways through molecular docking, network pharmacology, and molecular dynamics (MD) simulations.

Methods: Network pharmacology was applied to identify target proteins related to thrombosis and coagulation. Gene Ontology (GO) and KEGG enrichment analyses highlighted relevant biological functions. Molecular docking simulations assessed binding interactions between bioactive compounds and coagulation-related proteins, while molecular dynamics simulations evaluated the stability of these complexes.

Results: A total of 109 coagulation-related proteins were identified, with 35 core proteins forming a highly connected PPI network. Enriched pathways included platelet aggregation and endothelial function. Docking results showed stable binding of alginate and fucoxanthin to SRC and HSP90AA1, with binding scores of -4.7 and -4.3 kcal/mol, respectively. Fucoidan demonstrated stronger binding to MAPK1 (-2.6 kcal/mol). Molecular dynamics simulations confirmed stable complexes, but further simulations (100 ns) are recommended to refine the findings.

Conclusion: Sargassum compounds, particularly alginate and fucoxanthin, may modulate thrombosis and coagulation pathways, likely through indirect mechanisms like inflammation and platelet aggregation. Experimental validation is required to confirm these computational predictions. This study underscores the value of computational models in hypothesis generation and the need for experimental confirmation.

Author Biography

MUH.NASSRUM MASSI, Faculty of Medicine, Hasanuddin University, Tamalanrea, Makassar 90245, Indonesia

Professor in Faculty Of Medicine Universitas Hasanuddin

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