Research Article
Antioxidant, Antimicrobial, Cytotoxic, and Protein Kinase Inhibition Potential in Aloe vera L.
Table 7
Energy values obtained during docking analysis of compounds as ligand molecules trypanothione reductase (PDB ID: 2W0H) enzyme as target molecules.
| | S. no. | mol | rseq | mseq | S | Rmsd-refine | E-conf | E-place | E-score1 | E-refine | E-score2 |
| | 1 | COMPD1_2W0H | 1 | 1 | -5.950 | 6.927 | 154.3 | -140.6 | -15.74 | -3.376 | -5.950 | | 2 | COMPD2_2W0H | 1 | 2 | -5.943 | 4.344 | 33.24 | -128.4 | -15.06 | -17.51 | -5.943 | | 3 | COMPD3_2W0H | 1 | 3 | -7.136 | 3.591 | 369.9 | -192.9 | -17.05 | 13.33 | -7.136 | | 4 | COMPD4_2W0H | 1 | 4 | -1.220 | 2.907 | 195.1 | -149.7 | -13.59 | 70.64 | -1.220 | | 5 | COMPD5_2W0H | 1 | 5 | -6.221 | 2.175 | 39.06 | -103.4 | -13.25 | -8.982 | -6.221 | | 6 | COMPD6_2W0H | 1 | 6 | -6.025 | 3.343 | 38.80 | -115.4 | -15.22 | -15.99 | -6.025 | | 7 | COMPD7_2W0H | 1 | 7 | -5.581 | 2.251 | 62.32 | -133.5 | -14.86 | 2.153 | -5.581 | | 8 | COMPD8_2W0H | 1 | 8 | -5.148 | 3.238 | -16.71 | -72.16 | -9.94 | -19.81 | -5.148 | | 9 | COMPD9_2W0H | 1 | 9 | -2.591 | 3.356 | 343.8 | -182.9 | -15.86 | 51.47 | -2.591 | | 10 | COMPD10_2W0H | 1 | 10 | -5.958 | 2.460 | 25.19 | -111.8 | -14.74 | -10.42 | -5.958 |
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