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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 Oxathiapiprolin–FOXG_04696 interaction results during 50-ns MD simulations. (B) Interaction of the Famoxadone with FOXG_04696 showing the residues involved in protein–fungicide docking with different type of molecular interactions. (C) The correlation plot showing the values of correlation coefficient R² = 0.335 based on binding affinities (kcal/mol) and MM/GBSA (ΔG) binding free energy calculations showing the strong correlation between the binding free energies ΔG_bind and binding affinities for ranking/scoring of the fungicides in the docked complexes. The three later symbols with different colors have been used for representing the ligands. (D) The scatter plot displaying docking (XPG) and binding free energy MM/GBSA (ΔG_bind) scores represented in the quadrant view form for all the 19 protein–fungicide docked complexes.