Exploring Metabolites Of Green Algae Caulerpa Spp. To Discover Putative Inhibitors Of Dpp-4, A New Antidiabetic Target Protein: Molecular Docking Compounds from Marine Green Algae
Open accessAbstract
Diabetes mellitus (DM) remains a serious global health threat, claiming a million lives every year and affecting nearly 9% of the adult population who suffer from this impaired insulin sensitivity disease. The Dipeptidyl peptidase-4 (DPP-4) enzyme has recently attracted attention because of its crucial role in insulin signaling, making this enzyme an interesting and emerging target for antidiabetic drug discovery. This study aimed to explore reported metabolites from marine algae of the genus Caulerpa as DPP-4 inhibitors through computational studies using CB-dock 2, Protein-Ligand Interaction Profiler, SwissAdme, and pkCMS. Molecular docking allowed the identification of 7 hit compounds with strong binding affinities (8.4 kcal to 9.3 kcal/mol) against DPP-4 target enzyme PDB ID: 3G4I. Four hits showed stronger binding affinity than two DPP-4 specific inhibitors and FDA-approved antidiabetic drugs, sitagliptin (8.4 kcal/mol) and linagliptin (9.0 kcal/mol). Following a molecular modification of the hit compounds using a bioisosterism-like approach and ADMET evaluation with pkCMS, three putative DPP-4 inhibitors were identified. They showed either stronger binding affinities or better ADMET profiles than sitagliptin and linagliptin, suggesting their promising potential as DPP-4 inhibitors. However, further optimized bioisoterism, in silico and in vivo studies, and clinical-based trials are required to confirm their antidiabetic activity. Keywords: Antidiabetic, Caulerpa racemosa, caulerpin, DPP-4
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Computational docking studies have highlighted the DPP-IV inhibitory potential of metabolites and proteins from Caulerpa sp., suggesting strong binding affinity and anti-diabetic activity, though further in vitro and in vivo studies are required.
“Computational docking studies have also highlighted the DPP-IV inhibitory potential of metabolites and proteins from Caulerpa sp. (Chlorophyta), suggesting strong binding affinity and anti-diabetic activity, though further in vitro and in vivo studies are required [96].”
From Navigating the potential of algal peptides: health effects, market applications, and scientific challenges (2026) · cites this paper as [96]
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Self-citation
- Authors
- Balansa, W.
- Affiliations
- Politeknik Negeri Nusa Utara (ID)
- Corresponding author
- Balansa, Walter
- ORCID
- Balansa, Walter
- Venue
- Jurnal Ilmiah PLATAX
- Publisher
- Universitas Sam Ratulangi
- Published
- 2023-06-12
- Volume
- 11
- Issue
- 2
- Pages
- 333-346
- ISSN
- 2302-3589 (ISSN-L)
- OpenAlex
- W4389631118
- Cited by
- 7
- References
- 31
- Citations by year
- 2026: 2 · 2025: 4 · 2024: 1
- FWCI
- 1.00
- Type
- journal article
- Language
- en
- Open access
- diamond
- doi.org
- Licence
- Locations
- JURNAL ILMIAH PLATAX (publishedVersion, cc-by-nc)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Health Sciences › Medicine › Endocrinology, Diabetes and Metabolism › Natural Antidiabetic Agents Studies
- Life Sciences › Agricultural and Biological Sciences › Aquatic Science › Seaweed-derived Bioactive Compounds
- Keywords
- DPP-4 inhibitors, dipeptidyl peptidase IV, Caulerpa, marine natural products, antidiabetic drug discovery, diabetes mellitus, caulerpin, bioisosterism, ADMET prediction, sitagliptin, linagliptin, protein-ligand docking
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