Prediction of Toxoplasma gondii virulence factor ROP18 competitive inhibitors by virtual screening.

ABSTRACT:

Background

Rhoptry protein 18 (ROP18) is a key virulence factor of Toxoplasma gondii. The host's immune responses mediated by immune-related GTPases (IRGs) could be blocked by ROP18's kinase activity. ROP18 also interacts with various substrates, such as activating transcription factor 6 beta (ATF6β) and affects multiple physiological functions within host cells, thereby inducing intense virulence. In this study, competitive inhibitors targeted to ROP18 were subjected to virtual screening based on the principle of structure-based drug design (SBDD).

Methods

The preparation of the ROP18 structure was conducted using the "Structure Prepare" function of Molecular Operating Environment (MOE) software. The ATP-binding pocket was selected as the starting point for virtual screenin

SUBMITTER: Yin K 

PROVIDER: S-EPMC6416898 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature