Abstract
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 K i 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.
Highlights
Fluralaner (FLU) and Afoxolaner (AFO) are widely prescribed isoxazoline ectoparasiticides in veterinary care against flea and tick infestations
highest occupied molecular orbital (HOMO) regions of the molecules showcased that the oxazolic moiety is the main group which could be covalently bonded to a macromolecule in a possible coupling mechanism involving electron sharing (Figure 1)
Albeit the results of this work suggest that FLU may interact more to lglutamate-gated chloride channels than AFO could, more investigations are needed to better understand the pharmacodynamics of these isoxazoline ectoparasiticides
Summary
Fluralaner (FLU) and Afoxolaner (AFO) are widely prescribed isoxazoline ectoparasiticides in veterinary care against flea and tick infestations. Owing to their lipophilic chemical structures, their presence in animal tissue can be extended up to twelve weeks according to dose and patient weight. FLU and AFO have remarkable efficacy as antiparasitic agents whose are associated with noteworthy safety, toxicity cases have been rarely reported. These compounds are known to inhibit chlorine channels to other antiparasitary compounds such as ivermectin. Lglutamate-gated are remarkable due to their involvement in ectoparasite vital functions [5, 6, 7, 8]
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