首页> Bioorganic & medicinal chemistry> Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.

Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.

导出 LinkOut

翻译打印收藏纠错

第一作者： Daniel W,Carney

第一单位： Takeda Development Center Americas, Inc, 9625 Towne Centre Drive, San Diego, CA 92121, United States. Electronic address: Daniel.carney@takeda.com.

作者： Daniel W,Carney ^[1] ; Abba E,Leffler ^[2] ; Jeffrey A,Bell ^[3] ; Asela S,Chandrasinghe ^[4] ; Cecilia,Cheng ^[5] ; Edcon,Chang ^[6] ; Adam,Dornford ^[7] ; Douglas R,Dougan ^[6] ; Leah L,Frye ^[4] ; Mary E,Grimes ^[4] ; Tim,Knehans ^[8] ; Jennifer L,Knight ^[3] ; Mallareddy,Komandla ^[6] ; Weston,Lane ^[9] ; Hubert,Li ^[5] ; Sophia R,Newman ^[4] ; Katalin,Phimister ^[10] ; Kumar S,Saikatendu ^[6] ; Hercules,Silverstein ^[4] ; Shaghayegh,Vafaei ^[3]

作者单位： Takeda Development Center Americas, Inc, 9625 Towne Centre Drive, San Diego, CA 92121, United States. Electronic address: Daniel.carney@takeda.com. ^[1] Schrödinger, Inc, 1540 Broadway, New York, NY 10036, United States. Electronic address: abba.leffler@schrodinger.com. ^[2] Schrödinger, Inc, 1540 Broadway, New York, NY 10036, United States. ^[3] Schrödinger, Inc, 101 SW Main Street, Suite 1300, Portland, OR 97204, United States. ^[4] Schrödinger, Inc, 9868 Scranton Road, Suite 3200, San Diego, CA 92121, United States. ^[5] Takeda Development Center Americas, Inc, 9625 Towne Centre Drive, San Diego, CA 92121, United States. ^[6] Schrödinger, Inc, 1 Main St, 11th Floor, Cambridge, MA 02142, United States. ^[7] Schrödinger GmbH, Glücksteinallee 25, 68163 Mannheim, Germany. ^[8] Treeline Biosciences, 500 Arsenal Way, Watertown, MA 02472, United States. ^[9] Schrödinger Technologies Limited, 1st Floor West, Davidson House, Forbury Square, Reading RG1 3EU, United Kingdom. ^[10]

关键词 COVID-19 FEP+Free-energy perturbation Main protease Mpro Peptide aldehyde Peptidomimetic Protease inhibitor SARS-CoV-2 WaterMap

医学主题词人类(Humans);肽类(Peptides);抗病毒药(Antiviral Agents);蛋白酶抑制药(Protease Inhibitors)

DOI 10.1016/j.bmc.2023.117577

PMID 38518735

发布时间 2024-04-05

翻译满意度评价：

准确一般字义偏差语意偏离译文作用小提交