Virtual Screening of Urtica dioica Plant Compounds as Mycobacterium tuberculosis Cell Division Protein Inhibitors
Abstract
Tuberculosis is a common infectious disease caused by mycobacterium; it remains the leading cause of death worldwide from a single infectious disease agent. Multi drug resistant TB is a form of TB that does not respond to the standard treatments using first line of drugs. By targeting TB related bacterial cell division protein FtsZ, due to inactivation of FtsZ results in the inhibition of cell division. It is a very potential target for new antimicrobial drug development. Protein-ligand docking analysis was carried out using Auto Dock Vina on 79 compounds from the plant Urtica dioica, with FtsZ protein of Mycobacterium tuberculosis. Various experimentally tested FtsZ inhibitors from literature were also studied before screening plant based compounds. The average dock score of the inhibitors taken from the literature was 7.2kcal/mol. After docking these compounds, a final set of compounds were selected by filtering compounds that showed dock scores greater than 7.0kcal/mol. From the scoring generated based on rank-sum technique, 5 compounds were found to be the best inhibitors of FtsZ protein.
Keywords
Urtica dioica; Virtual Screening; FtsZ protein; Molecular Docking
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