In Silico Comparative Studies of Tumor Necrosis Factor Alpha-Induced Proteins

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Tumor necrosis factor α may be a potent paracrine and endocrine mediator of inflammatory and immune functions. It is also known to manage the growth and differentiation of cells.  The protein function of TNF-alpha is determined by its sequence and 3-D structure. The protein structures for seven different species were developed for "TNF alpha-induced protein”. in the absence of X-ray crystal structure and nuclear magnetic resonance (NMR) structure. In the present study, the 3-Dimensional molecular structures of seven “Tumor necrosis factor-alpha-induced proteins” from different species such as Homo sapiens (O95379), Xenopus tropicalis (Q5BKH4), Otolemur garnettii (B4UT01), Oryctolagus cuniculus (B7NZC7), Rattus norvegicus (Q6AYJ8), Mus musculus (Q9D8Y7), Callithrix jacchus (B0KWC3) were predicted by using Modeller10.1. The predicted model was then used to perform molecular docking simulations with ten different natural flavonoid derivatives to assess their ability. The docking results showed the lowest binding energies and good interaction for all seven modeled proteins.