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

• 主要な著者: Koffi N'Guessan Placide Gabin Allangba (著者), Mélalie Keita (著者), Raymond Kre N'Guessan (著者), Eugene Megnassan (著者), Vladimir Frecer (著者), Stanislav Miertus (著者)
• フォーマット: 図書
• 出版事項: Taylor & Francis Group, 2019-01-01T00:00:00Z.
• 主題: article
• オンライン･アクセス: Connect to this object online.

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...