The current study aimed to identify the structure and function relationship of phytochemical compounds derived from Maqian essential oil (MQEO), by using computational approaches of these compounds with different target proteins (i.e., β-fructofuranosidase, C. perfringens α-toxin, Cas13a anti-tag RNA ternary, LPS-binding protein, TLR4/MD2, and human CD14) which are involved in GM modulation in T1D. This evidence concerns the gene TLR4 and type 1 diabetes mellitus.