Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: a targeted computational analysis

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dc.contributor.authorFadaka, Adewale Oluwaseun
dc.contributor.authorOnikanni, Sunday Amos
dc.contributor.authorDao, Tran Nhat-Phong
dc.date.accessioned2025-07-25T07:41:18Z
dc.date.available2025-07-25T07:41:18Z
dc.date.issued2025
dc.description.abstractDiabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. It provides innovative methods that can speed up drug discovery and lower costs thereby results to increase enthusiasm at developing instinctive antidiabetic agents as alternatives for managing diabetes. Nymphaea lotus, a plant with medicinal properties known for its anti-diabetic effects, contains bioactive components like N-acetyl glucosamine. An in silico study was conducted to investigate its potential in targeting proteins related to diabetes. Molecular docking studies, toxicity prediction, examination of drug depiction, and Molecular Dynamics Simulation (MDs) of the ligands with the identified receptor target were conducted using the Schrödinger platform. The receptor-ligand complex of Nymphaea lotus was compared with known inhibitors. Molecular dynamics simulation, principal component analysis, and free energy landscape analysis showed that the binding affinity of the Nymphaea lotus complex was higher than that of reference ligands. This suggests that Nymphaea lotus and its bioactive compounds have promising medicinal value for managing type 2 diabetes, warranting further research into their therapeutic potential
dc.identifier.citationOnikanni, S.A., Dao, T.N.P., Fadaka, A.O., Zailani, H., Bakare, O.S., Amos, O.E., Klein, A., Munyembaraga, V., Ajayi, M.G., Akinjokun, A.I. and Oyinloye, B.E., 2025. Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis. Results in Chemistry, 13, p.102000.
dc.identifier.issnhttps://doi.org/10.1016/j.rechem.2024.102000
dc.identifier.urihttps://hdl.handle.net/10566/20606
dc.language.isoen
dc.publisherElsevier B.V.
dc.subjectConformational
dc.subjectGlucosamine
dc.subjectNymphaea
dc.subjectPhytoconstituent
dc.subjectSchrödinger
dc.titleInterference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: a targeted computational analysis
dc.typeArticle

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