2D-QSAR modeling of novel pleconaril derivatives (isoxazole-based molecules) as antiviral inhibitors against Coxsackievirus B3 (CVB3)
Authors
Youness Moukhliss
Khalil ElKhatabi
Yassin Koubi
Hamid Maghat
Abdelouahid Sbai
Mohammed Bouachrine
Tahar Lakhlifi
Abstract
Because of their acute pathologies, the search for antiviral drugs for coxakievirus B3 (CVB3) is becoming an urgent and unavoidable necessity. In the present study, a series of Pleconaril derivatives (anti-CVB3 molecules) are subjected to 2D-QSAR study, in which the objective is the construction of a predictive model of new anti-CVB3 candidates that are more active than the ones studied. Two models are obtained by multiple linear regression (R^2=0.893 ; Q_CV^2=0.837 ; R_test^2=0.778) and multiple non-linear regression (R^2=0.918 ; Q_CV^2=0.784 ; R_test^2=0.734) showing very satisfactory results. Based on the obtained optimal QSAR models, novel Pleconaril derivatives are designed as new CVB3 inhibitors, showing remarkably improved inhibitory activity compared to the existing system. These results might be useful for advanced research in future experimental work.