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. The gene discussed is MYD88; the disease is chronic obstructive pulmonary disease.