Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins
Chennu Maruthi Malya Prasada Rao
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.
Topics & Concepts
Docking (animal)BETA (programming language)Molecular dynamicsComputer scienceComputational biologyBioinformaticsChemistryBiologyComputational chemistryMedicineProgramming languageNursingSynthesis and biological activityCancer therapeutics and mechanismsMetal complexes synthesis and properties