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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

Name HOMO (eV) LUMO (eV) ∆E (eV) IC50
Compound 1 −0.17 −0.02 0.14  
Compound 2 −0.18 −0.06 0.11  
Compound 3 −0.19 −0.07 0.12  
Compound 4(Hit) −0.15 −0.08 0.07  
T1 −0.18 − 0.10 0.08 0.2
T2 −0.20 −0.11 0.09 5.2
T12 −0.18 − 0.07 0.10 26
T14 −0.18 −0.07 0.10 29
T23 −0.18 −0.09 0.08 41,000
T24 −0.20 −0.11 0.09 45,000