Double vanadyl-carrying phenanthroline complexes: template synthesis and DFT study

Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target

“…The energy difference between HOMO and LUMO tells us a lot about molecules. If the energy difference between two orbitals is less, the molecule is more polarized, with high softness, low hardness, and high chemical reactivity [ 52 , [59] , [60] , [61] ]. If the energy difference between two orbitals is large, they are vice versa.…”