In summary, GALE-methotrexate, TYMS-methotrexate, and NR4A1-tamoxifen complexes demonstrated stable binding and favorable hydrogen bonding patterns, suggesting that methotrexate and tamoxifen interact robustly with GALE, TYMS, and NR4A1 and are potentially effective modulators in the context of atopic dermatitis. Here, TYMS is linked to atopic eczema.