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. 2018 Oct 22;9:1038. doi: 10.3389/fphar.2018.01038

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Copyright © 2018 Aamir, Singh, Dubey, Meena, Kashyap, Katari, Upadhyay, Umamaheswari and Singh.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) The 2D representation for the docked complex of the FOXG_04696. The figure showed the putative residues involved in interaction with Famoxadone. The different colors have been used for showing the different types of molecular interactions involved. (B) MD simulations trajectories for the FOXG_04696–Famoxadone complex showing the average potential energies of the docked complexes during the 50-ns MD simulations. (C) Plot of the root mean square deviation (RMSD) of Cα of T4HNR (protein) and the FOXG_04696–Famoxadone (complex). RMSDs were calculated using the initial structures as templates.