“…In the last twenty years, the frontier orbitals began to play a pivotal role in the medicinal chemistry field; the studies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have allowed the understanding of several biological activities, such as antimicrobial [ 62 , 63 , 64 , 65 ], anticancer [ 66 , 67 , 68 , 69 , 70 , 71 , 72 , 73 ], antifungal [ 74 , 75 , 76 ], and cytotoxicity [ 77 , 78 , 79 , 80 ]. More recently, the shape of frontier orbitals has been used to differentiate between active and inactive compounds against a specific disease [ 81 , 82 ].…”