Abstract
Epidemiological studies have indicated that 1.7 billion people, as much as one third of the world's population, are infected with Mycobacterium tuberculosis, the causative agent of human tuberculosis (TB). This pathogen is responsible for more human deaths than any other single infectious agent throughout the centuries of human history. Considering the world-wide TB problems, there is an urgent need to develop relatively inexpensive new drugs to treat this deadly disease. Natural products isolated from plants have played an important role in discovery of drugs against infectious diseases. In the present study, three ligand molecules (basically secondary metabolites) which were commonly present in the plants were docked with the selected Mycobacterium receptor AccD5 and PKS18. Among them Phytol had a significant inhibitory activity with the receptor AccD5 binding to the pocket (GLY 241- GLY 242) forming hydrogen bonds at a very low energy value, thus forming a stable complex.The active compounds were found to be diterpene alcohol and isomers of diterpene alcohol. These molecules had a good number of conformations showing the flexible behavior of the ligand. The total energy of the receptor and ligand complexes has also been calculated.
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