Paraherquamides - A new hope and great expectations of anthelmintic agents: Computational studies.

ABSTRACT: Nematode infections impose a significant health and economic burden, particularly as parasites develop resistance to existing treatments and evade host defenses. This study explores the efficacy of 48 paraherquamide analogs, a class of polycyclic spiro-oxindole alkaloids with unique structural features, as potential anthelmintic agents. Employing advanced computational methods, including molecular docking, MM-GBSA, and molecular dynamics simulations, we assessed the interaction of these analogs with the Ls-AchBP receptor, a model for nematode neurotransmission. Among the analogs studied, Paraherquamide K, Mangrovamide A, and Chrysogenamide A showed comparable docking and MM-GBSA scores to the native antagonist. Notably, their binding interactions exhibited slight distinction attributed to

SUBMITTER: Aljahdali AS 

PROVIDER: S-EPMC11542861 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature