Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds
Probir Kumar Ojha, Kunal Roy · Molecular Simulation · 2011
We report molecular docking and quantitative structure–activity relationship (QSAR) studies on plasmepsin-II inhibitor di-tertiary amines as antimalarial agents. The docking studies suggest that the molecules bind with a pocket of the enzyme formed by some non-polar amino acid residues (Ala219, Gly36, Gly216, Phe111, Phe120, Val78, Ileu32, Ileu123, Ileu290, Ileu300, Leu131 and Leu292) and some polar amino acid residues (Asp34, Asp214, Ser37, Ser218, Thr217, Tyr77 and Tyr192). Different QSAR models, obtained using various three-dimensional, physicochemical and/or topological descriptors and showing cross-validated predictive variance values (Q 2) ranging from 0.487 to 0.664 and the external predictive variance values () for the test set ranging from 0.534 to 0.579, support the statistical validity of the QSAR models.