Research Article

Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

Table 1

–CDOCKER interaction energy (kcal/mol) of mutant (M100G) scFv anti-p17 bound to its variants.

Antibody–CDOCKER interaction energy
p17.1p17.2p17.3p17.4p17.5p17.6p17.7p17.8p17.9

Competitive ELISA: percentage inhibition values (%)
Mean ± STDEV
(1) 75.9
(2) 90.1
55.2
59.6
44.6
60.1
79.5
87.6

88.5
scFv anti-p17 wild type61.8470.4864.1056.6960.2755.6546.3964.5546.75
M100G60.8645.0265.1660.2363.0553.2952.5965.1654.55
M100A46.8956.7946.9259.6273.6156.6651.3656.3358.78
M100C59.2664.1647.6360.6647.7250.6762.2670.2669.37
M100F43.7553.5165.9352.1955.2554.7076.2060.9359.83
M100H60.2358.5558.0763.7475.7872.3365.6852.3871.55
M100K67.7260.9360.9952.2359.0873.7153.6363.7572.68
M100R69.7872.1472.6485.1970.6372.9966.8554.3366.46
M100E59.2460.8254.0758.9547.8956.3955.0260.4264.95
M100P57.7251.5844.6166.8349.3559.8745.6358.0478.10

Note: Highlight in bold letter indicates the lower interaction energy than original scFv. Sequences of p17.1–p17.9 are 121DTGHSSQVSQNY132, 121DTGHSNQVSQNY132, 121DTGHSSQISQNY132, 121DTGHNSQVSQNY132, 121NTGHSSQVSQNY132, 121DTGNSSQVSQNY132, 121DTGHSSQASQNY132, 121DTGHSKQVSQNY132, and 121DTGNNSQVSQNY132, respectively.