Virtual screening, MMGBSA, and molecular dynamics approaches for identification of natural products from South African biodiversity as potential Onchocerca volvulus pi-class glutathione S-transferase inhibitors

Virtual screening, MMGBSA, and molecular dynamics approaches for identification of natural products from South African biodiversity as potential Onchocerca volvulus pi-class glutathione S-transferase inhibitors

We investigated 1012 molecules from natural products previously isolated from the South African biodiversity (SANCDB, https://sancdb.rubi.ru.ac.za/), for putative inhibition of Onchocerca volvulus pi-class glutathione S-transferase (Ov-GST2) by virtual screening, MMGBSA, and molecular dynamics appro...

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Bibliographic Details
Main Authors: Mbah Bake Maraf, Bel Youssouf G. Mountessou, Tsahnang Fofack Hans Merlin, Pouyewo Ariane, Joëlle Nadia Nouping Fekoua, Takoua Bella Jean Yves, Tchuifon Tchuifon Donald Raoul, Auguste Abouem A Zintchem, Gouet Bebga, Ndassa Ibrahim Mbouombouo, Ponnadurai Ramasami
Format: Article
Language:English
Published: Elsevier 2024-05-01
Series:Heliyon
Subjects:
Onchocerca volvulus pi-class glutathione S-Transferase
South African natural products
Virtual screening
MMGBSA
Molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844024055919

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http://www.sciencedirect.com/science/article/pii/S2405844024055919

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