The Data on Molecular Docking of Cinnamic Acid Amide on Dengue Viral Target NS2B/NS3

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I have submitted my raw data files behind interaction of model Figure 2-4 as the supplementary information.

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The validation of docking protocol was done by re-docking the original ligand in enzyme with the RMSD value not greater than 2.0 Å. The ligands were prepared by merging of non-polar hydrogen and assigned Gasteiger charged. The centre of the grid box was employed around the active site with a box size of 60 × 60 × 60 dimensions and grid spacing 0.375 Å. The docking of ligands was run with the Lamarckian Genetics Algorithm (GA) search program applied to generate 100 runs. The binding modes of compounds were analyzed using Discovery Studio Client 2020 (www.accelrys.com).

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