Virtual design of novel Plasmodium falciparum cysteine protease falcipain-2 hybrid lactone–chalcone and isatin–chalcone inhibitors probing the S2 active site pocket

Virtual design of novel Plasmodium falciparum cysteine protease falcipain-2 hybrid lactone–chalcone and isatin–chalcone inhibitors probing the S2 active site pocket

We report computer-aided design of new lactone–chalcone and isatin–chalcone (HLCIC) inhibitors of the falcipain-2 (PfFP-2). 3D models of 15 FP-2:HLCIC1-15 complexes with known observed activity (IC50exp) were prepared to establish a quantitative structure–activity (QSAR) model and linear correlation...

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Bibliographic Details
Main Authors: Koffi N’Guessan Placide Gabin Allangba, Mélalie Keita, Raymond Kre N’Guessan, Eugene Megnassan, Vladimir Frecer, Stanislav Miertus
Format: Article
Language:English
Published: Taylor & Francis Group 2019-01-01
Series:Journal of Enzyme Inhibition and Medicinal Chemistry
Subjects:
falcipain-2
plasmodium falciparum
molecular modelling
qsar model
pharmacophore
virtual library
pharmacokinetics
Online Access:http://dx.doi.org/10.1080/14756366.2018.1564288

Internet

http://dx.doi.org/10.1080/14756366.2018.1564288

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