Table 1.
Thermodynamic analysis: Comparisons of binding energy between wild type and mutated DHFR–pyrimethamine complexes. Energy values in parenthesis represent the sd (standard deviation). Key: van der Waals: ΔEvdW, Electrostatic: ΔEelec, polar solvation: ΔGpolar, nonpolar: ΔGnonpolar.
| Systems | ΔEvdW | ΔEelec | ΔGpolar | ΔGnonpolar | ΔG binding (kJ mol−1) |
|---|---|---|---|---|---|
| WT | −145.40 (0.20) | −5.97 (0.06) | 38.76 (0.10) | −14.58 (0.02) | −127.20 (0.21) |
| S108N | −136.80 (0.19) | −7.32 (0.06) | 50.06 (0.15) | −14.21 (0.02) | −108.26 (0.21) |
| N51I_S108N | −124.09 (0.19) | −6.63 (0.06) | 32.05 (0.11) | −14.46 (0.02) | −113.12 (0.20) |
| C59R_S108N | −127.74 (0.21) | −5.28 (0.07) | 62.50 (0.16) | −13.90 (0.02) | −84.40 (0.23) |
| N51I_ C59R_S108N | −130.53 (0.24) | −4.29 (0.06) | 47.76 (0.18) | −13.82 (0.02) | −100.87 (0.26) |
| C59R_S108N_I164L | −105.48 (0.26) | −2.59 (0.06) | 28.69 (0.11) | −13.40 (0.02) | −92.77 (0.25) |
| N51I_C59R_S108N_I164L | −116.49 (0.18) | −6.98 (0.08) | 53.07 (0.21) | −14.49 (0.02) | −84.90 (0.25) |