Exploring the structural insights of trisubstituted isoxazoles against protozoal agents using QSAR and molecular docking model

Abstract Leishmaniasis is one of the most well-known neglected infectious diseases, which is severe problem for public health. Heterocyclic derivatives are known to displays wide range of pharmacology activities including isoxazole ring that exhibit antileishmanial activity. In the given paper series of 59, 4-aminomethyl 5-aryl-3-substituted isoxazoles were used to identify the structural insights and to find the binding affinity with protein through quantitative structure activity relationship (QSAR) and docking approaches. The designed model produced statistically significant results with of R2 = 0.72and Q2 = 0.72. Most potent compound formed hydrogen bonds with active amino acidsArg 87, Arg 104, Gly 112, His 117, Gly 118 and Asp 120. Structure activity relationship (SAR) revealed that substitution of hydrophobic and steric groups may enhance the biological activity of compounds as antiprotozoal agents.The given strategies of computational studies could be an encouraging way for designing therapeutic targets against leishmaniasis.