Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins.

ABSTRACT: It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50 Kcal/mol and _PIC₅₀ value 583.62 nM.

SUBMITTER: Rao CMMP 

PROVIDER: S-EPMC8131577 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature