Abstracto

Molecular docking studies of kirenol a traditional Chinese medicinal compound against rheumatoid arthritis cytokine drug targets (TNF-?, IL-1 and IL-6)

Jing Wu, Yuan Qu, Jia-xin Deng, Wan-yi Liang, Zhen-lan Jiang, Rong Lai, Qing-hong Yu

Rheumatoid Arthritis (RA) an autoimmune multifactorial disease impairing the quality of life of the diseased is a challenging prospect in terms of treatment. The disease has been treated from ancient times and from their wisdom, we have taken one traditional Chinese medicinal compound named kirenol. The compound is from herbal extract of Herba Siegesbeckiae and in this study we are exploring its inhibiting potential of cytokine target i.e. TNF-α, IL-1 and IL-6 using Auto Dock tool. In our study we have used Auto Dock 4.2 an Insilico tool to check the effect of the kirenol on three important cytokine target i.e. TNF-α, IL-1 and IL-6. The molecular docking approach using AutoDock 4.2 tool with default parameters was used to calculate the binding energies. All the three cytokines showed spontaneous binding with kirenol, varying from a ΔG range of -6.75 to -2.68 Kcal/mole. The results generated showed IL-6 to be the best target for kirenol. Both, its binding energy and number of interactions is higher when compared to that of other two.