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. 2021 May 7;26(9):2742. doi: 10.3390/molecules26092742

Table 1.

The docking score and binding energy of the top five compounds docked against PfDegP within the allosteric pocket (S2).

Structure 2D Structure Title LF Rank Score 1 LF dG 2 LF vs. Score 3 MW 4 Atoms SlogP 5 TPSA 6 RB 7 Rof5 8
[O-][N+](=O)c1cc([N+]([O-])=O)ccc1NCCCC([O-])=O graphic file with name molecules-26-02742-i001.jpg RJC02337 −16.742 −8.149 −9.451 268.2 19 1.6 143.8 7 0
O=C(N)c1cc([N+]([O-])=O)cc([N+]([O-])=O)c1C graphic file with name molecules-26-02742-i002.jpg T0873 −15.539 −7.431 −9.133 225.2 16 0.7 134.7 3 0
O[C@@H]1[C@H](O[C@@H]([C@H](O)[C@@H]1O)CO)OC[C@@H]2[C@H](O)[C@H](O)[C@H](O)[C@H](O2)OC(=O)/C(=C/C=C/C(C)=C/C=C/C=C(\C=C\C=C(\C(O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O3)CO[C@@H]4[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O4)CO)=O)C)C)C graphic file with name molecules-26-02742-i003.jpg T2823 −15.515 −13.277 −19.591 977 68 −0.6 391.2 32 3
[O-][N+](=O)c1cc2c(OC)cccc2c3c4c(OCO4)cc(c13)C([O-])=O graphic file with name molecules-26-02742-i004.jpg T2801 −15.35 −8.138 −10.132 340.3 25 3.2 113.6 3 0
[O-][N+](=O)c1c(cc(N/N=C/c2ccco2)c([N+]([O-])=O)c1)C graphic file with name molecules-26-02742-i005.jpg CD00811 −15.321 −7.022 −9.005 290.2 21 2.1 129.2 5 0
OP(OC(C)C)OC(C)C graphic file with name molecules-26-02742-i006.jpg DFP −9.916 −5.191 −5.268 165.1 10 2.5 35.5 4 0

1 This function is used for ranking ligand poses obtained during a docking run. The purpose of this function is to reproduce experimentally observed ligand poses as well as possible. 2 This scoring function has been designed to perform accurate estimation of the free energy of protein-ligand binding for a given protein-ligand complex. 3 This function has been designed to produce maximum efficiency in virtual screening experiments i.e., to assign higher scores to active ligands (true binders) and lower scores to inactive ligands. 4 Molecular weight. 5 Log of the octanol/water partition coefficient (including implicit hydrogens). 6 Polar surface area calculated using group contributions with the parameters of Ertl et al. (2000). 7 Rotatable bonds. 8 Lipinski’s rule of five.