Identification of novel microsomal prostaglandin E₂ synthase-1 (mPGES-1) lead inhibitors from Fragment Virtual Screening

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• 作者：Gianluigi Lauro^a ; Michele Manfra^b ; Silvana Pedatella^e ; Katrin Fischer^d ; Vincenza Cantone^a ; ^d ; Stefania Terracciano^a ; Alessia Bertamino^a ; Carmine Ostacolo^c ; Isabel Gomez-Monterrey^c ; Mauro De Nisco^b ; Raffaele Riccio^a ; Ettore Novellino^c ; Oliver Werz^d ; Pietro Campiglia^a ; ^{pcampiglia@unisa.it} ; Giuseppe Bifulco^a ; ^{bifulco@unisa.it}
• 关键词：Molecular docking ; Cancer ; Inflammation ; mPGES-1 inhibitors ; Virtual screening
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：5 January 2017
• 年：2017
• 卷：125
• 期：Complete
• 页码：278-287
• 全文大小：2214 K
• 卷排序：125

文摘

New mPGES-1 inhibitors were identified using a Fragment Virtual Screening approach. The active fragment 6 was optimized by means of molecular docking experiments. A new chemical procedure was developed for synthesizing the optimized compounds. Compounds 15, 20 and 21 inhibit mPGES-1 in the low micromolar range.