Table 2.
Results of rough docking and accurate docking performed with a software iGEMDOCK and Autodock Vina between the drug targets with ligands (2,6-octadienal, 3,7-dimethyl and 2-methyl-2-pentene) and clotrimazole
| S no | Drug targets or protein with ligand | Rough docking energy values with iGEMDOCK | Binding affinity with Autodock Vina | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Total energy (Kcal/mol) | V.D.W. (Kcal/mol) | H. Bond (Kcal/mol) | Electrostatic (Kcal/mol) | Aver Con pair (Kcal/mol) | Binding affinity | RMSD/UB | RMSD/LB | |||
| 1 | 1,3-β-Glucan synthase + 2, 6-octadienal, 3,7-dimethyl | -68.81 | -62.55 | -6.25 | 0 | 34.36 | -5.8 | 0 | 0 | |
| 2 | 1,3-β-Glucan synthase + 2-methyl-2-pentene | -39.50 | -39.50 | 0 | 0 | 40.5 | -4.2 | 0 | 0 | |
| 3 | 1,3-β-Glucan synthase + clotrimazole | -128.424 | -124.853 | -3.5713 | 0 | 29.4 | -7.1 | 0 | 0 | |
| 4 | Chitinase + 2, 6-octadienal, 3,7-dimethyl | -80.59 | -75.11 | -5.47 | 0 | 40.72 | -7.2 | 0 | 0 | |
| 5 | Chitinase + 2-methyl-2-pentene | -41.99 | -41.99 | 0 | 0 | 42.33 | -5.4 | 0 | 0 | |
| 6 | Chitinase + clotrimazole | -143.803 | -140.303 | -3.5 | 0 | 38 | -10.1 | 0 | 0 | |
| 7 | Fungalysin + 2, 6-octadienal, 3,7-dimethyl | -64.14 | -53.91 | -10.22 | 0 | 33.27 | -5.1 | 0 | 0 | |
| 8 | Fungalysin + 2-methyl-2-pentene | -34.21 | -34.21 | 0 | 0 | 34.5 | -3.7 | 0 | 0 | |
| 9 | Fungalysin + clotrimazole | -105.115 | -100.119 | -4.99543 | 0 | 24.08 | -7.9 | 0 | 0 | |
| 10 | Lumazine synthase + 2,6-octadienal, 3,7-dimethyl | -71.77 | -71.77 | 0 | 0 | 40.27 | -5.8 | 0 | 0 | |
| 11 | Lumazine synthase + 2-methyl-2-pentene | -40.94 | -40.94 | 0 | 0 | 39.5 | -4.2 | 0 | 0 | |
| 12 | Lumazine synthase + clotrimazole | -115.185 | -109.823 | -5.36169 | 0 | 31.44 | -8.1 | 0 | 0 | |
VDW: Van der Waals force, H Bond: hydrogen bond, RMSD: root mean square deviation, UB: upper bound, LB: lower bound