Molecular insights into the anti‐inflammatory activity of fermented pineapple juice using multimodal computational studies

Pineapple has been recognized for its potential to enhance health and well‐being. This study aimed to gain molecular insights into the anti‐inflammatory properties of fermented pineapple juice using multimodal computational studies. In this study, pineapple juice was fermented using Lactobacillus pa...

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Published in:Archiv der Pharmazie (Weinheim) 2024-01, Vol.357 (1), p.e2300422-n/a
Main Authors: Tallei, Trina Ekawati, Fatimawali, Adam, Ahmad Akroman, Ekatanti, Dewi, Celik, Ismail, Fatriani, Rizka, Nainu, Firzan, Kusuma, Wisnu Ananta, Rabaan, Ali A., Idroes, Rinaldi
Format: Article
Language:English
Subjects:
Ananas - chemistry
Anti-Inflammatory Agents - pharmacology
anti‐inflammatory compounds
fermentation
Fruit juices
health benefits
Inflammation
Kinases
Lactobacillus paracasei
Molecular Docking Simulation
pineapple
Proteins
Structure-Activity Relationship
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Summary:Pineapple has been recognized for its potential to enhance health and well‐being. This study aimed to gain molecular insights into the anti‐inflammatory properties of fermented pineapple juice using multimodal computational studies. In this study, pineapple juice was fermented using Lactobacillus paracasei, and the solution underwent liquid chromatography‐mass spectrometry analysis. Network pharmacology was applied to investigate compound interactions and targets. In silico methods assessed compound bioactivities. Protein–protein interactions, network topology, and enrichment analysis identified key compounds. Molecular docking explored compound–receptor interactions in inflammation regulation. Molecular dynamics simulations were conducted to confirm the stability of interactions between the identified crucial compounds and their respective receptors. The study revealed several compounds including short‐chain fatty acids, peptides, dihydroxyeicosatrienoic acids, and glycerides that exhibited promising anti‐inflammatory properties. Leucyl–leucyl–norleucine and Leu–Leu–Tyr exhibited robust and stable interactions with mitogen‐activated protein kinase 14 and IκB kinase β, respectively, indicating their potential as promising therapeutic agents for inflammation modulation. This proposition is grounded in the pivotal involvement of these two proteins in inflammatory signaling pathways. These findings provide valuable insights into the anti‐inflammatory potential of these compounds, serving as a foundation for further experimental validation and exploration. Future studies can build upon these results to advance the development of these compounds as effective anti‐inflammatory agents. The study investigates the anti‐inflammatory effects of fermented pineapple juice through computational analysis, revealing promising bioactive compounds. These compounds interact with key inflammatory proteins, indicating their potential as therapeutic agents for inflammation modulation. LC‐MS, liquid chromatography‐mass spectrometry.
ISSN:0365-6233
1521-4184
DOI:10.1002/ardp.202300422