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Evaluation of the interaction potential of synthetic ethylene glycol compounds with nuclear Factor κB

Narasimhan, Srinivasan
Majdalawieh, Amin
Abu-Yousef, Imad
Shanmugarajan, Dhivya
Ramasubramanian, Vishvanathan
In the last three decades, nuclear factor κB (NF-κB) has been the focus of many researchers who are interested in understanding the various molecular mechanisms involved in inflammatory diseases and cancer. Interference with NF-κB activity can cause many cellular abnormalities including tumorigenesis. In this study, we focus on examining the potential of ten synthetic ethylene glycol based compounds to interact with the binding site of NF-κB. Computational analysis reveals that the ethylene glycol compounds examined in this study display differential ability to interact with NF-κB. Parameters such as ALOGP, dock score, and internal energy were determined for each of the studied compounds. Seven compounds were found to interact with specific amino acid residues within the binding site of NF-κB. The specific amino acids involved in the interaction were mapped and the nature of interaction was identified. Since NF-κB is implicated in the development of many inflammatory and immune-related conditions including cancer, we predict that the ethylene glycol compounds examined in this study can be targeted for the development of therapeutic agents that can be employed in the prevention and/or treatment of various diseases including cancer.