New Halogenated Compounds from Halimeda macroloba Seaweed with Potential Inhibitory Activity against Malaria.

ABSTRACT: Malaria is one of the most important infectious diseases worldwide. The causative of the most severe forms of malaria, Plasmodium falciparum, has developed resistances against all the available antimalarial drugs. In the present study, the phytochemical investigation of the green seaweed Halimeda macroloba has afforded two new compounds 1-2, along with 4 known ones 3-6. The structures of the compounds had been confirmed using 1& 2D-NMR and HRESIMS analyses. Extensive machine-learning-supported virtual-screening suggested cytochrome-C enzyme as a potential target for compound 2. Docking, absolute-binding-free-energy (ΔG_binding) and molecular-dynamics-simulation (MDS) of compound 2 revealed the strong binding interacti

SUBMITTER: Elmaidomy AH 

PROVIDER: S-EPMC9457719 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature