In-Silico Optimization of Macrolactin A from Sponge-Associated Bacteria and Its Derivatives as Eco-Friendly Antifoulants

Walter Balansa; Riyanti; Jelita Siska Herlina Hinonaung

doi:10.35800/jip.v13i2.65278

Authors

Walter Balansa Politeknik Negeri Nusa Utara https://orcid.org/0000-0002-7914-6445
Riyanti Universitas Jenderal Soedirman https://orcid.org/0000-0003-0665-8092
Jelita Siska Herlina Hinonaung Politeknik Negeri Nusa Utara https://orcid.org/0000-0002-6822-8007

DOI:

https://doi.org/10.35800/jip.v13i2.65278

Keywords:

ecofriendly antifouling, in silico, macrolactin, molecular docking, sponge-associated bacteria

Abstract

Marine biofouling causes significant economic and environmental damage creating an urgent demand for eco-friendly antifoulants. This in silico study aimed to evaluate the antifouling efficacy and ecotoxicological profile of macrolactin A (1), previously isolated from Indonesian sponge-associated Bacillus spp., alongside its computationally generated derivatives (1a-1f, 2a–2k) using Biotransformer 3.0. Molecular docking was utilized to assess binding affinities against key protein targets—the bacterial BAM complex, GSK-3 , and acetylcholinesterase (AChE)—and used EPI Suite™ to predict environmental safety. All tested compounds exhibited robust binding affinities ( kcal/mol) against all targets likely binding to allosteric sites. ANOVA revealed significant differences ( ) in binding strength, with derivatives displaying a distinct preference for GSK-3 over AChE and BAM ( ). However, the broad-spectrum affinity across all three targets supports a potential multi-mechanism mode of action. Crucially, most derivatives showed low toxicity and bioaccumulation potential compared to commercial antifoulants such as Irgarol 1501, SeaNine 211, and Selektope®. Notably, analogues 1a-1c and 2e were predicted to be readily biodegradable. This study identified 1a–1c and 2e as leading candidates for eco-friendly antifoulants and provides a strong basis for future experimental development of novel, sustainable marine coating candidates.

Keywords: ecofriendly antifouling; in silico; macrolactin; molecular docking; sponge-associated bacteria

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