Table 3. The statistical results of PIs docking into CYP3A4 active site in the presence of methamphetamine.
R-MA mode1 | Average score [a] | Average score [b] | ΔScore | Average distance (Å) [c] | Average distance (Å) [d] | ΔDistance (Å) | |
---|---|---|---|---|---|---|---|
Lopinavir | 51.6 | 47.84 | 3.76 | 3.16 | 5.45 | -2.29 | |
Type I | Atazanavir | 44.62 | 41.88 | 2.74 | 3.61 | 6.42 | -2.81 |
Tipranavir | 46.09 | 46.9 | -0.81 | 3.75 | 6.33 | -2.58 | |
Nelfinavir | 49.16 | 47.57 | 1.59 | 3.6 | 5.31 | -1.71 | |
Type II | Ritonavir | 57.56 | 46.75 | 10.81 | 3.16 | 5.7 | -2.54 |
Indinavir | 55.88 | 52.37 | 3.51 | 3.37 | 5.74 | -2.37 |
a. Average score of major cluster in the absence of methamphetamine
b. Average score of major cluster in the presence of methamphetamine
c. The average distance between the atom of site closest to Fe and Fe for all top 10 conformers in the absence of methamphetamine.
d. The average distance between the atom of site closest to Fe and Fe for all top 10 conformers in the presence of methamphetamine.