Bioisosteric Replacement of Arylamide-linked Spine Residues by N-Acylhydrazones and Selenophenes as Design Strategy to Novel Dibenzosuberone Derivatives as Type I½ p38a MAP Kinase Inhibitors

The supplementary movies, pdb-coordinates for the presented snapshots of the simulations, pdb-coordinates of the docking pose and full-length raw trajectories related to the publication: 

Bioisosteric Replacement of Arylamide-linked Spine Residues by N-Acylhydrazones and Selenophenes as Design Strategy to Novel Dibenzosuberone Derivatives as Type I½ p38a MAP Kinase Inhibitors

Contents:

Movies of MD simulations of compound 4a and 4b (.mpg files), where each replica (I-III) is a 3.6 µs simulation.

4a_I.mpg; 4a_II.mpg; 4a_III.mpg; 4b_I.mpg; 4b_II.mpg; 4b_III.mpg

PDB coordinates (.pdb -files) for the observed conformations of each replica simulation at 1000 ns, 2000 ns and 3000 ns.

4a_I_1000ns.pdb; 4a_I_2000ns.pdb; 4a_I_3000ns.pdb; 

4a_II_1000ns.pdb; 4a_II_2000ns.pdb; 4a_II_3000ns.pdb; 

4a_III_1000ns.pdb; 4a_III_2000ns.pdb; 4a_III_3000ns.pdb; 

4b_I_1000ns.pdb; 4b_I_2000ns.pdb; 4b_I_3000ns.pdb; 

4b_II_1000ns.pdb; 4b_II_2000ns.pdb; 4b_II_3000ns.pdb; 

4b_III_1000ns.pdb; 4b_III_2000ns.pdb; 4b_III_3000ns.pd

PDB coordinates (.pdb -file) for the highest scoring Induced Fit Docking (IFD) pose of compound 4d.

4d_IFD_pose.pdb

Full-length raw-trajectories (-out.cms and desmond trajectory files) of the conducted MD simulations.

4a_I_trj.zip; 4a_II_trj.zip; 4a_III_trj.zip; 4b_I_trj.zip; 4b_II_trj.zip; 4b_III_trj.zip