Table 2 Energy values (in au) of interacting adducts and calculated binding energy of carmustine ligand with GR calculated in gas phase and solvent phase.

From: Computational modelling of nanotube delivery of anti-cancer drug into glutathione reductase enzyme

Phase

∆EGR/lig

∆EGR

∆Elig

∆E (kcalmol−1)

Gas

 − 2733.51

 − 1302.56

 − 1430.93

0.012 = 12.41

Solvent

 − 2733.59

 − 1302.62

 − 1430.94

0.024 = 14.93

  1. The active site of GR is calculated by UM062X/6-311 G (d,p) method.
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