In Silico Screening of Sargassum cinereum-Associated Bioactive Compounds: Molecular Docking and Toxicity Prediction for Potential Cardioprotective Applications

DOI

10.2991/978-94-6239-836-8_12How to use a DOI?

Keywords

Sargassum cinereum; cardioprotection; caspase-3; molecular docking; gallic acid; phloroglucinol; fucosterol; and toxicity prediction

Abstract

Cardiovascular disease remains a major cause of mortality, and excessive cardiomyocyte apoptosis contributes to ischaemia-reperfusion injury and adverse cardiac remodelling. Caspase-3 is a principal executioner protease in apoptotic signalling, although predicted ligand binding alone cannot establish cardioprotection. This study comparatively evaluated gallic acid (PubChem CID 370), phloroglucinol (CID 359), and fucosterol (CID 5281328), selected compounds associated with brown algae, against human caspase-3 (PDB ID 6CKZ). The peptide-derived covalent inhibitor Ac-DW3-KE was used as a crystallographic structural reference to define the binding region. Ligands were prepared using Open Babel and AutoDockTools 1.5.7, docked using AutoDock Vina 1.2.5, and inspected using BIOVIA Discovery Studio Visualizer 2021.Toxicity was predicted using pkCSM and ProTox-III. Ac-DW3-KE produced a docking score of − 7.3 kcal/mol. Among the test ligands, fucosterol showed the most favourable score (−7.1 kcal/mol), followed by gallic acid (−5.0 kcal/mol) and phloroglucinol (−4.0 kcal/mol). The 0.2 kcal/mol difference between Ac-DW3-KE and fucosterol was small but not a potency comparison because conventional Vina docking does not model covalent-bond formation or reaction energetics. pkCSM predicted no Ames mutagenicity, hERG I inhibition, hepatotoxicity, or skin sensitisation for the three compounds; however, fucosterol was predicted to inhibit hERG II. ProTox-III predicted LD₅₀ values of 1,190, 200, and 890 mg/kg and toxicity classes 4, 3, and 4 for gallic acid, phloroglucinol, and fucosterol, respectively. Fucosterol therefore warrants prioritised experimental evaluation, together with focused cardiac-safety testing, before any cardioprotective or caspase-3-inhibitory conclusion is made.

Copyright

© 2026 The Author(s)

Open Access

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TY  - CONF
AU  - Adi Rizka
AU  - Tongku Nizwan Siregar
AU  - Amalia Sutriana
AU  - Jufriady Ismy
PY  - 2026
DA  - 2026/11/11
TI  - In Silico Screening of Sargassum cinereum-Associated Bioactive Compounds: Molecular Docking and Toxicity Prediction for Potential Cardioprotective Applications
BT  - Proceedings of the3rd Malikussaleh International Conference on Health and Disaster Medicine 2026  (MICOHEDMED 2026)
PB  - Atlantis Press
SP  - 120
EP  - 134
SN  - 2468-5739
UR  - https://doi.org/10.2991/978-94-6239-836-8_12
DO  - 10.2991/978-94-6239-836-8_12
ID  - Rizka2026
ER  -