Insight into the metabolism rate of quinone analogues from molecular dynamics simulation and 3D-QSMR methods.

Molecular dynamics simulation was applied to investigate the metabolism mechanism for quinone analogues. Favourable hydrogen bonds between ligand and NQO1, and parallel orientation between ligand and flavin adenine dinucleotide could explain the difference of metabolism rate (in micromol/min/mg) for quinone analogues. This is consistent with the experimental observation (Structure 2001;9:659-667).