In-silico molecular modelling, mm/gbsa binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5- ]quinolines as potential anti-tumor agents

HIGHLIGHTS

• who: . and colleagues from the Lanzhou University, China have published the article: In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5- ]quinolines as potential anti-tumor agents, in the Journal: (JOURNAL)
• what: In the present study, the contacts made between the ligands 1j and Wortmannin with protein PDB ID:1E7U were analyzed by static and dynamic studies. The authors have determined Root mean square deviation (RMSD), Root mean square fluctuations (RMSF), Radius of gyration (Rg), Solvent accessible surface areas (SASA), and Hydrogen bonds . . .
  

   

  

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