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Molecular networking-based chemical profiling and anti-influenza viral and neuroprotective effects of Elaeocarpus hygrophilus Kurz.

Thi Kim Quy Ha, Thi Phuong Doan, Ha Thanh Tung Pham, Ngoc Hieu Nguyen, Trong Tuan Nguyen, and Thi Buu Hue Bui

Department of Chemistry, College of Natural Sciences, Can Tho University, Can Tho city, Vietnam



Received: 5 March 2021  Accepted: 28 May 2021


Elaeocarpus hygrophilus Kurz. is a tropical tree that has recently been used for food and medicinal purposes. This study aimed to reveal the phytochemicals and evaluate the anti-influenza viral and neuroprotective effects of different parts of this plant including leaves, stems, fruit peels, and seeds. The study results indicated that the leaf extract was a potential candidate in the inhibition of the influenza viral replication through anti-neuraminidase receptors and attenuation of the glutamate-induced neuronal cell death and cellular oxidative stress. Using molecular networking as well as fragmentation, twenty-six known compounds were dereplicated from the leaves of E. hygrophilus. Molecular docking simulations of target proteins (PDB: 3CL0 and 4CXT) with these predicted compounds indicated that phenolic compounds from the EtOH leaf extract may be considered as active components for treating not only neuraminidase inhibitor-resistant strains but also activating Keap1/Nrf2 pathway. The anti-influenza viral and neuroprotective effects of the leaf extract and the link between the two activities could significantly contribute to the development of natural product drugs for influenza treatment and prevention of neuropsychiatric adverse events. These results suggested further research about the phytochemicals and the bio-guided isolation of the most active fractions from the leaf extract and their respective herbal drug formulations, with effective and secure aspects, to low-income populations of the tropics.

Keywords: E. hygrophilus; Neuraminidase inhibitors; Neuroprotective effects; Molecular docking; molecular networking

Full paper is available at

DOI: 10.1007/s11696-021-01723-7


Chemical Papers 75 (10) 5323–5337 (2021)

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