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Coconut milk is a promising source, but its antihyperglycaemic and anti-glycation potential remains largely unexplored. Enzymatic hydrolysis produced coconut-derived peptides profiled by nano-ESI-Orbitrap-LC-MS/MS. One hundred and fourteen peptides were screened in silico against key diabetic enzymes and RAGE, with two leading candidates synthesised and tested in vitro. ADVFNPR inhibited multiple targets, showed competitive kinetics, mitigated glycation-related and radical-mediated oxidative stress, and exhibited low human erythrocyte hemolysis. 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Patil 1, Ramith Ramu 1, *, Maciej Przybyłek 2, Piotr Bełdowski 3, Olga Małolepsza 3, Sławomir Bujanowski 4 and Mudassar Shahid 5  \nAcademic Editor: Yakindra Timilsena  \nReceived: 28 November 2025  \nRevised: 21 December 2025  \nAccepted: 23 December 2025  \nPublished: 29 December 2025  \nCopyright: © 2025 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.  \n1 Department of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysuru 570015, Karnataka, India; [akshayasimhan@jssuni.edu.in](akshayasimhan@jssuni.edu.in) (A.S.N.); [shashankmpatil@jssuni.edu.in](shashankmpatil@jssuni.edu.in) (S.M.P.)  \n2 Department of Physical Chemistry, Pharmacy Faculty, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toru ´n, 85096 Bydgoszcz, Poland; [m.przybylek@cm.umk.pl](m.przybylek@cm.umk.pl)  \n[3](3 Institute of Computer Science)[ Institute of Computer Science](3 Institute of Computer Science), [Kazimierz Wielki University in Bydgoszcz](Kazimierz Wielki University in Bydgoszcz), [85-064 Bydgoszcz](85-064 Bydgoszcz), [Poland](Poland); [piotrbel@ukw.edu.pl](piotrbel@ukw.edu.pl) (P.B.); [olga.malolepsza@ukw.edu.pl](olga.malolepsza@ukw.edu.pl) (O.M.)  \n4 Faculty of Telecommunications, Computer Science and Electrical Engineering, Bydgoszcz University of Science and Technology, Al. Prof. S. Kaliskiego 7, 85-796 Bydgoszcz, Poland; [slawomir.bujnowski@pbs.edu.pl](slawomir.bujnowski@pbs.edu.pl)  \n5 Department of Pharmaceutics, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia; [mahmad1@ksu.edu.sa](mahmad1@ksu.edu.sa)  \n* Correspondence: [ramithramu@jssuni.edu.in](ramithramu@jssuni.edu.in)  \nAbstract  \nType 2 diabetes mellitus (T2DM) is characterised by chronic hyperglycaemia and accumulation of advanced glycation end products (AGEs), driving interest in food-derived peptides as safer multifunctional modulators. Coconut milk is a promising source, but its antihyperglycaemic and anti-glycation potential remains largely unexplored. Here, proteins from coconut cream, skimmed and insoluble fractions of coconut milk were enzymatically hydrolysed, and the resulting peptides were profiled by nano-ESI-Orbitrap-LC-MS/MS. One hundred and fourteen peptides were identified and screened in silico against α-glucosidase, α-amylase, aldose reductase and the receptor for AGEs (RAGE). Two peptides, MQIFVK andADVFNPR, showed the most favourable docking scores and physicochemical properties. However, ADVFNPR inhibited all 3 diabetic targets & RAGE. Molecular dynamics analysis showed that both peptides bind stably to the diabetic targets. Both peptides were synthesised and evaluated in vitro. ADVFNPR significantly inhibited α-glucosidase,α-amylase and aldose reductase with lower IC 50 values and displayed competitive inhibition kinetics. It also scavenged methylglyoxal, 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2,2′ -azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and superoxide radicals at low EC50 values, and showed low hemolytic activity in human erythrocytes. These findings indicate that coconut milk contains multifunctional peptides with anti-hyperglycaemic, anti-glycation and antioxidant activities that may be further developed as food-derived adjuncts for managing T2DM and glycation-related complications.  \nKeywords: coconut milk; bioactive peptides; anti-hyperglycemic; anti-glycation; antioxidant; in silico; molecular dynamics simulations; docking; bioactivity prediction  \n1. Introduction  \nType 2 Diabetes mellitus (T2DM) is a long-term metabolic disorder marked by ongoing high blood sugar levels after meals, mainly caused by rapid breakdown of","cbCaiakkxqbkKuRK","https://ap.wps.com/l/cbCaiakkxqbkKuRK","pdf",9662125,31,"English","# Abstract\n# Keywords\n# 1. Introduction","[{\"question\":\"What diabetic and glycation-related targets were used to screen the coconut milk peptides?\",\"answer\":\"The study screened peptides in silico against α-glucosidase, α-amylase, aldose reductase, and the receptor for AGEs (RAGE).\"},{\"question\":\"Which peptides showed the most favourable docking scores and what were their key effects?\",\"answer\":\"MQIFVK and ADVFNPR had the most favourable docking scores. ADVFNPR inhibited all three diabetic targets and RAGE, bound stably in molecular dynamics, and showed stronger in vitro enzyme inhibition with lower IC50 values.\"},{\"question\":\"How did ADVFNPR perform in antioxidant and glycation-relevant activity assays?\",\"answer\":\"ADVFNPR scavenged methylglyoxal and multiple radicals (DPPH, ABTS, and superoxide) with low EC50 values, and it showed low hemolytic activity in human erythrocytes.\"}]","Coconut Milk-Derived Bioactive Peptides as Multifunctional Agents Against Hyperglycemia, Oxidative Stress, and Glycation - An Integrated Experimental and Computational Study | PDF",1790762987,78]