In silico studies of Justicia adhatoda, Ocimum sanctum plant compounds as mycobacterium tuberculosis FTSZ inhibitors.

Abstract

Protein-ligand docking analysis was carried out using AutoDock Vina on 61 compounds from two different plants, Justicia adhatoda and Ocimum sanctum 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 61 compounds from two different plants, a final set of compounds were selected by filtering compounds that showed dock scores greater than 7.0kcal/mol. Following this criteria, 10 compounds each from Justicia adhatoda and Ocimum sanctum were finalized. In the next step, consensus scoring was employed to study the importance of various scoring functions available in other docking software’s such as Molegro, GOLD, Patch dock and MEDock respectively. From the scoring generated based on rank-sum technique, Anisotine, Betasitosterol Beta-D glucoside, Lyoniside from Justicia adhatoda , Rosmarinic acid, Stigmasterol, Ursolic acid from Ocimum sanctum were found to be the best inhibitors of FtsZ protein.