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

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.

Exploring Cheminformatic Toolsets for Predicting the Dermal Toxicity of Furanocoumarins

“…Cheminformatic is a relatively new field of research and involves using computational resources to investigate chemical phenomena. This approach uses the physicochemical features of compounds converted to usable data through mono or multidimensional molecular descriptors [25][26][27][28]. This information can be correlated to databases or using data mining and machine learning algorithms to establish predictive models regarding biological activity, pharmacophores [30], docking models [27,28,31,32], and other applications.…”

“…This approach uses the physicochemical features of compounds converted to usable data through mono or multidimensional molecular descriptors [25][26][27][28]. This information can be correlated to databases or using data mining and machine learning algorithms to establish predictive models regarding biological activity, pharmacophores [30], docking models [27,28,31,32], and other applications. Notwithstanding, these studies can be performed on free software, i.e., freeware, for most scientific applications.…”