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Table 4 Calculation of the orbital energy values of Hit compounds and training set compounds utilizing DFT. Only top four candidates are tabulated

From: Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations

NameHOMO (eV)LUMO (eV)∆E (eV)IC50
Compound 1−0.17−0.020.14 
Compound 2−0.18−0.060.11 
Compound 3−0.19−0.070.12 
Compound 4(Hit)−0.15−0.080.07 
T1−0.18− 0.100.080.2
T2−0.20−0.110.095.2
T12−0.18− 0.070.1026
T14−0.18−0.070.1029
T23−0.18−0.090.0841,000
T24−0.20−0.110.0945,000