Trina Ekawati Tallei, Fatimawali, Ahmad Akroman Adam, Dewi Ekatanti, Ismail Celik, Rizka Fatriani, Firzan Nainu, Wisnu Ananta Kusuma, Ali A. Rabaan, Rinaldi Idroes
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. © 2023 Deutsche Pharmazeutische Gesellschaft.
Department of Biology, Faculty of Mathematics and Natural Science, Sam Ratulangi University, North Sulawesi, Manado, Indonesia; Pharmacy Study Program, Faculty of Mathematics and Natural Science, Sam Ratulangi University, North Sulawesi, Manado, Indonesia; Dentistry Study Program, Faculty of Medicine, Sam Ratulangi University, North Sulawesi, Manado, Indonesia; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri, Turkey; Tropical Biopharmaca Research Center, IPB University, Bogor, Indonesia; Department of Pharmacy, Faculty of Pharmacy, Hasanuddin University, Makassar, Indonesia; Department of Computer Science, Faculty of Mathematics and Natural Sciences, IPB University, Bogor, Indonesia; Molecular Diagnostic Laboratory, Johns Hopkins Aramco Healthcare, Dhahran, Saudi Arabia; College of Medicine, Alfaisal University, Riyadh, Saudi Arabia; Department of Public Health and Nutrition, The University of Haripur, Haripur, Pakistan; Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Kopelma Darussalam, Aceh, Banda Aceh, Indonesia
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