Identification of novel and available Bacillus anthracis inhibitors using drug repurposing approach and in-silico methods

摘要

Anthrax is a dangerous disease all around the world and it can be lethal if it is not properly treated. In order to address this problem, we decided to use the combination of drug repurposing and structure-based drug discovery to identify useful and effective alternative treatment for the anthrax. In this study, we used molecular docking, molecular dynamics simulations and related analysis and found that Kanamycin, Tobramycin and Framycetin can be potential drugs for the treatment of anthrax. Moreover, because our identified compounds are FDA approved drugs, there is no need to pass any safety test and all of the hit compounds can be tested in real people.