Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.