Novel dye sensitizers are highly expected in the development of dye-sensitized solar cells (DSSCs) because dye sensitizers can significantly affect the power conversion efficiency (PCE). Here, the molecular docking strategy is applied to design panchromatic dye sensitizers for DSSCs to improve light-harvesting efficiency covering the full solar spectrum. Considering the broad absorption bands of tetraanthracenylporphyrins (TAnPs) and tetraazuleneporphyrins (TAzPs), based upon porphyrin dye sensitizer YD2-o-C8, the panchromatic dye sensitizers coded as H-2(TAnP)-alpha, H-2(TAzP)-gamma, H-2(TAzP)-epsilon, and H-2(TAzP)-delta are designed by the substitution of the porphyrin-ring in YD2-o-C8 with,TAriPs and TAzPs moieties at different positions. The geometries, electronic structures, and excitation properties of the designed dye sensitizers are investigated using density functional theory (DFT) and time-dependent IVT methods. The analysis of geoinetries, conjugation lengths, electronic structures, absorption spectra, transition configurations,exciton binding energiev and free energy variations for electron injection and dye regeneration supports that the designed molecules are effective to be applied as potential candidates of dye sensitizers for DSSCs. Among the designed dye sensitizers, H2(TAzP)-gamma and H2:(TAr:13)-alpha must have the better performance in DSSCs.