Simulative structure and binding sites of lyral with olfactory receptor 10J5 using computational prediction methods.

Olfactory receptor (OR) genes are extensively distributed throughout the human organism. Although these receptors are predominantly located in the olfactory epithelium, binding between odorant chemicals and corresponding ORs initiates downstream events in other tissues. In particular, exposure to allergen fragrances results in the induction of contact dermatitis. At present, current methodologies are limited in their ability to predict the consequences of fragrancy chemicals on humans. The aim of this study was designed to simulate the bindingstructure between lyral and OR10J5, a known allergen which produces contact dermatitis, and its corresponding OR OR10J5 in an effort to predict dermal outcomes using computational methods. Results demonstrated that binding between lyral and OR10J5 involved amino acid residues Phe104, Val105, Cyx178, Ile180, and Tyr258, respectively, which were located on binding sites of the receptor transmembrane 3(TM3), TM3, extracellular loop 2(EL2), EL2, TM6. Evidence indicates that computer simulating binding interactions occurred between an odorant chemical and its receptors which initiated downstream alterations accounting possibly for the observed in vivo contact dermatitis.