In silico investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection.

ABSTRACT: Malaria, a parasitic disease, remains a major global health concern, with over 260 million cases reported worldwide in 2023. As resistance to current antimalarial drugs increases, the demand for ongoing research into new therapeutic targets and strategies grows. Glycogen synthase kinase (pfGSK3β) is a crucial enzyme involved in metabolic processes of the malaria parasite. In this research, an in silico study was conducted to explore this enzyme as a potential target for drug repurposing. A Python program was used to mine and extract data from the CHEMBL database, which yielded 53 potential GSK-3β inhibitors. Subsequent in silico studies included molecular docking, molecular dynamics simulations (MD, run at 100 ns on GROMACS 2023 1), and molecular mechanics Poisson-Boltzmann surface area (M

SUBMITTER: Adebambo KF 

PROVIDER: S-EPMC12685175 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature