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Table 1 Minimized energy values for selected ligand molecules

From: Molecular docking studies of dithionitrobenzoic acid and its related compounds to protein disulfide isomerase: computational screening of inhibitors to HIV-1 entry

Molecules Energy levels after Steepest Descent (kcal/mol) Energy levels after Conjugate Gradient (kcal/mol)
  Int PE PE VdwE EE Int PE PE VdwE EE
Dithionitrobenzoic Acid 331.53835 -34.79587 6.27249 -69.98690 -34.79579 -45.38513 6.89156 -77.57011
NSC695265 180.65760 -28.82409 5.10126 -71.60158 -28.82403 -39.42310 6.24088 -81.42580
Thionitrobenzoic acid 79.01217 -17.88183 4.14326 -33.77424 -17.88183 -17.94201 4.03114 -34.15011
2-nitro-5-thiocyanobenzoic acid 46.04640 -21.75786 4.86418 -39.49934 -21.75786 -24.37826 3.72729 -40.29113
2-nitro-5-sulfo-sulfonyl-benzoic acid 71.29484 -14.62018 3.70143 -30.79463 -14.62018 -22.80483 2.65945 -38.26210
NSC517871 200.70255 -62.11036 5.20568 -87.42863 -62.11034 -96.68291 8.13743 -118.83934