Antitrypanosomal potential of the red sea soft coral Nephthea mollis supported by metabolomics profiling and molecular docking studies

Khaled M. Allam Yaser A. Mostafa Usama R. Abdelmohsen Amgad I.M. Khedr Ahmed E. Allam Ehab S. Elkhayat Mostafa A. Fouad   

Open Access   

Published:  Apr 05, 2023

DOI: 10.7324/JAPS.2023.117321

The crude extract and its derived ethyl acetate fraction of the soft coral Nephthea mollis displayed remarkable in vitro antitrypanosomal activity against Trypanosoma brucei with IC50 values of 6.4 and 3.7 μg/ml, respectively. Consequently, the crude extract was subjected to LC–HR–ESI–MS metabolomics profiling to identify the constituents that may underlie their bioactivities. As a result, 33 secondary metabolites were characterized, among which sesquiterpenes and diterpenes prevailed. In silico molecular modeling revealed the high binding affinity for the ornithine decarboxylase active site, with five dereplicated compounds having docking scores higher than the cocrystallized ligand. These results highlight N. mollis as a rich source of compounds that might help develop therapies for Human African trypanosomiasis.

Keyword:     Antitrypanosomal metabolomics profiling Nephthea mollis Trypanosoma brucei molecular docking ornithine decarboxylase


Allam KM, Mostafa YA, Abdelmohsen UR, Khedr AIM, Allam AE, Fouad MA, Elkhayat ES. Antitrypanosomal potential of the red sea soft coral Nephthea mollis supported by metabolomics profiling and molecular docking studies. J Appl Pharm Sci, 2023.

Copyright: © The Author(s). This is an open-access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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