Molecular Docking, Drug-likeness Studies and ADMET Prediction of Quinoline Imines for Antimalarial Activity

Abstract

Volume 2-Issue 1 | DOI: specific cysteine protease plasmepsin 2 enzyme. In addition, drug-likeness 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 strategy In 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. Abstract Objectives: Our objective was to develop quinoline imines as potent antimalarial molecules with plasmepsin 2 inhibitory activity effective against resistant strains of Plasmodium falciparum parasite. Materials and Methods: A novel series of quinoline imines were designed by molecular manipulation approach using the principle of rational drug design. Newly designed quinoline imines were screened virtually for antimalarial effectiveness and also for drug-likeness using various in silico tools of drug design. The molecular docking was performed against Plasmodium falciparum parasite targeting specific cysteine protease plasmepsin 2 enzyme. In addition, drug-likeness and ADMET prediction studies were carried out using in silico tools. Results: Our study reports the antimalarial potential of novel quinoline imines as drug-like molecules with plasmepsin 2 inhibitory activity in Plasmodium falciparum malaria. Conclusion: Quinoline imines with 2-hydroxy and 4-nitro substituent's are reported to be the most potent antimalarial molecules in the series.