Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase |
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| Affiliation: | 1. Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA 92093, USA;2. National Biomedical Computation Resource, University of California, San Diego, La Jolla, CA 92093, USA;3. Department of Pharmacology, University of California, San Diego, La Jolla, CA 92093, USA;4. Howard Hughes Medical Institute, University of California, San Diego, La Jolla, CA 92093, USA;1. Department of Chemistry, Oakland University, Rochester, MI 48309, United States;2. Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, PR China;3. Department of Biological Sciences, Oakland University, Rochester, MI 48309, United States;1. State Key Laboratory for Bioactive Substances and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing, PR China;2. Department of Cardiology, The First People׳s Hospital of Yinchuan, Ningxia, PR China;1. Physics Department, “Politehnica” University of Bucharest, Romania;2. Faculty of Physics, University of Bucharest, Romania;1. Laboratory of Structure-Function Biochemistry, Department of Chemistry, Faculty and Graduate School of Sciences, Risk Science Research Center, Kyushu University, Fukuoka 812-8581, Japan;2. Laboratorio di Farmacologia, Istituto Superiore di Sanità, Viale Regina Elena 299, Roma, Italy;1. Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry, CV4 7AL, UK;2. Department of Chemistry, University of Balochistan, Suryab Road, Quetta, Pakistan |
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| Abstract: | ![]()
Enoyl-acyl carrier protein reductase (ENR), a critical enzyme in type II fatty acid biosynthesis, is a promising target for drug discovery against hepatocyte-stage Plasmodium falciparum. In order to identify PfENR-specific inhibitors, we docked 70 FDA-approved, bioactive, and/or natural product small molecules known to inhibit the growth of whole-cell blood-stage P. falciparum into several PfENR crystallographic structures. Subsequent in vitro activity assays identified a noncompetitive low-micromolar PfENR inhibitor, celastrol, from this set of compounds. |
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| Keywords: | Malaria Enoyl-acyl carrier protein reductase in silico Celastrol |
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