As shown in Table 4, the binding energies determined for α-linolenic acid, quercetin, isoimperatorin, eucalyptol, ent-epicatechin, β-sitosterol, andrographolide, and indomethacin with anti-COPD target proteins were all lower than 0, indicating that the main active ingredients in ZBSO present good binding activity with TLR4, MyD88, and p65 receptor proteins. This evidence concerns the gene TLR4 and chronic obstructive pulmonary disease.