Can human allergy drug fexofenadine, an antagonist of histamine (H) receptor, be used to treat dog and cat? Homology modeling, docking and molecular dynamic Simulation of three H receptors in complex with fexofenadine.

•Homology models of dog and cat H1 receptors were built based on the crystal structure of human H1 receptor bound to antagonist doxepin (PDB 3RZE) and fexofenadine.•Fexofenadine, a non-sedative third generation antihistamine, was subsequently docked to human, dog and cat H1 receptors.•1000ns molecular dynamics simulations were performed on each of three complex systems.•MD data also showed the binding poses, structural and dynamic features among three receptors are very similar.•Our computational data supported the application of fexofenadine to the H1 related allergic conditions of dog and cat.