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 (IC (50) (exp)) were prepared to establish a quantitative structure–activity (QSAR) model and linear corre...

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Detalles Bibliográficos
Autores principales: Allangba, Koffi N’Guessan Placide Gabin, Keita, Mélalie, Kre N’Guessan, Raymond, Megnassan, Eugene, Frecer, Vladimir, Miertus, Stanislav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Taylor & Francis 2019
Materias:
Research Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6352947/
https://www.ncbi.nlm.nih.gov/pubmed/30696325
http://dx.doi.org/10.1080/14756366.2018.1564288

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