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

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.

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