Chemoinformatic Approaches in the Study of Fluralaner and Afoxolaner-mediated Inhibition of l-glutamate-gated Chloride Channels

Anotace: This work showcased the chemoinformatic study of isoxazoline ectoparasiticides: Fluralaner (FLU) and Afoxolaner (AFO) interactions with l-glutamate-gated chloride channels (3RHW). In order to evaluate inhibition thermodynamics, computational approaches such as molecular docking were employed. Results evidenced that FLU-3RHW highest scoring pose presented lower Gibbs free energy and henceforth, lower Ki values than AFO-3RHW. The findings herein reported suggest therefore that computational methods might be useful to study the thermodynamic features of ectoparasiticides used in veterinary care, what might shed further light on their chemical and pharmacological properties.