Targeting Toxoplasma gondii ME49 TgAPN2: A Bioinformatics Approach for Antiparasitic Drug Discovery.

ABSTRACT: As fewer therapeutic options are available for treating toxoplasmosis, newer antiparasitic drugs that can block TgAPN2 M1 aminopeptidase are of significant value. Herein, we employed several computer-aided drug-design approaches with the objective of identifying drug molecules from the Asinex library with stable conformation and binding energy scores. By a structure-based virtual screening process, three molecules-LAS_52160953, LAS_51177972, and LAS_52506311-were identified as promising candidates, with binding affinity scores of -8.6 kcal/mol, -8.5 kcal/mol, and -8.3 kcal/mol, respectively. The compounds produced balanced interacting networks of hydrophilic and hydrophobic interactions, vital for holding the compounds at the docked cavity and stable binding conformation. The docked compou

SUBMITTER: Altharawi A 

PROVIDER: S-EPMC10096047 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature