Molecular Docking, Drug-likeness Studies and ADMET Prediction of Quinoline Imines for Antimalarial Activity
Jun Moni Kalita, Dipak Chetia, Mithun Rudrapal · Journal of Medicinal Chemistry and Drug Design · 2019
specific cysteine protease plasmepsin 2 enzyme.In addition, druglikeness screening and ADMET prediction studies were also carried out using in silico tools.Our objective was to develop quinoline imines as potent antimalarial molecules with plasmepsin 2 inhibitory activity effective against resistant strains of P. falciparum parasite. Experimental Design strategyIn continuation of our previous research program [4] with an aim to develop novel and potent antimalarial molecules, a novel series of quinoline imines were designed by molecular manipulation approach.Fifteen molecules, QI-1 to QI-15 (Figure 1) were designed with a diverse range of structural substitutions (o/m/p-substituted aryl moiety) at the basic framework of the quinoline-imine scaffold, considering the pharmacodynamic potential of the quinoline imine component and other structural features and property parameters important for biological activity. Docking studyModelling studies were performed at Dell Precision work station T3400 running Intel Core 2 Duo Processor, 4 GB RAM and 250 GB hard disk with NVidia Quodro FX 4500 graphics card.