2,4-disubstituted 6-fluoroquinolines as potent antiplasmodial agents: QSAR, homology modeling, molecular docking and ADMET studies.

Objective: This work was designed to study 2,4-disubstituted 6-fluoroquinolines as antiplasmodial agents by using techniques, to aid in the design of novel analogs with high potency against malaria and high inhibition of translation elongation factor 2 (eEF2), a novel drug target.

Methods: Quantitative structure-activity relationships (QSAR) of 2,4-disubstituted 6-fluoroquinolines were studied with the genetic function approximation technique in Material Studio software. The 3D structure of eEF2 was modeled in the SWISS-MODEL workspace through homology modeling.

QSAR and molecular docking studies of 1,3-dioxoisoindoline-4-aminoquinolines as potent antiplasmodium hybrid compounds.

Quantitative structure-activity relationships (QSAR) provides a model that link biological activities of compounds to thier chemical stuctures and molecular docking study reveals the interaction between drug and its target enzyme. These studies were conducted on 1,3-dioxoisoindoline-4-aminoquinolines with the aim of producing a model that could be used to design highly potent antiplasmodium. The compounds were first optimized using Density Functional Theory (DFT) with basis set B3LYP/6-31G∗ then their descriptors calculated.