Fig. 12

Molecular dynamic simulation trajectory analysis of DFHR protein and protein-ligand complexes during 100 ns simulation (a) RMSD plots of Hit 8, Hit 11 and Reference 2, (b) RMSF plots of Hit 8, Hit 11 and Reference 2, (c) Rg plots of Hit 8, Hit 11 and Reference 2, (d) SASA plots of Hit 8, Hit 11 and Reference 2 and (e) Hydrogen bonds plots of Hit 8, Hit 11 and Reference 2.