Discovery of covalent enzyme inhibitors using virtual docking of covalent fragments

被引：19

作者：

Chowdhury, Sandipan Roy ^{[1
]}

Kennedy, Steven ^{[1
]}

Zhu, Kai ^{[2
]}

Mishra, Rama ^{[3
]}

Chuong, Patrick ^{[1
]}

Nguyen, Alyssa-Uyen ^{[1
]}

Kathman, Stefan G. ^{[4
]}

Statsyuk, Alexander, V ^{[1
]}

机构：

[1] Univ Houston, Coll Pharm, Dept Pharmacol & Pharmaceut Sci, Houston, TX 77204 USA

[2] Schrodinger Inc, 120 West 45th St, New York, NY 10036 USA

[3] Northwestern Univ, Ctr Mol Innovat & Drug Discovery, Evanston, IL 60208 USA

[4] Northwestern Univ, Dept Chem, 2170 Campus Dr, Evanston, IL 60208 USA

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2019年 / 29卷 / 01期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/j.bmcl.2018.11.019

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Here we present a virtual docking screen of 1648 commercially available covalent fragments, and identified covalent inhibitors of cysteine protease cathepsin L. These inhibitors did not inhibit closely related protease cathepsin B. Thus, we have established virtual docking of covalent fragments as an approach to discover covalent enzyme inhibitors.

引用

页码：36 / 39

页数：4

共 50 条

[1] Covalent tethering of fragments for covalent probe discovery
Kathman, Stefan G.
Statsyuk, Alexander V.
[J]. MEDCHEMCOMM, 2016, 7 (04) : 576 - 585
[2] WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors
Andrea Scarpino
László Petri
Damijan Knez
Tímea Imre
Péter Ábrányi-Balogh
György G. Ferenczy
Stanislav Gobec
György M. Keserű
[J]. Journal of Computer-Aided Molecular Design, 2021, 35 : 223 - 244
[3] WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors
Scarpino, Andrea
Petri, Laszlo
Knez, Damijan
Imre, Timea
abranyi-Balogh, Peter
Ferenczy, Gyorgy G.
Gobec, Stanislav
Keseru, Gyorgy M.
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2021, 35 (02) : 223 - 244
[4] Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Scarpino, Andrea
Bajusz, David
Proj, Matic
Gobec, Martina
Sosic, Izidor
Gobec, Stanislav
Ferenczy, Gyoergy G.
Keseru, Gyoergy M.
[J]. MOLECULES, 2019, 24 (14):
[5] Covalent inhibitors design and discovery
De Cesco, Stephane
Kurian, Jerry
Dufresne, Caroline
Mittermaier, Anthony K.
Moitessier, Nicolas
[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2017, 138 : 96 - 114
[6] Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations
Aibo Li
Haopeng Sun
Lei Du
Xiaoxin Wu
Jianqin Cao
Qidong You
Yuyan Li
[J]. Journal of Molecular Modeling, 2014, 20
[7] Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations
Li, Aibo
Sun, Haopeng
Du, Lei
Wu, Xiaoxin
Cao, Jianqin
You, Qidong
Li, Yuyan
[J]. JOURNAL OF MOLECULAR MODELING, 2014, 20 (11) : 1 - 13
[8] Discovery of Novel Nonpeptidic Proteasome Inhibitors Using Covalent Virtual Screening and Biological Evaluation
Zhou, Jiao
Sang, Xiaohong
Wu, Meixian
Qian, Tingli
Ciechanover, Aaron
An, Jing
Xu, Yan
Huang, Ziwei
[J]. ACS MEDICINAL CHEMISTRY LETTERS, 2024,
[9] Targeted Covalent Enzyme Inhibitors
Noe, Mark C.
Gilbert, Adam M.
[J]. ANNUAL REPORTS IN MEDICINAL CHEMISTRY, VOL 47, 2012, 47 : 413 - 439
[10] Covalent-docking based protocol for the rational design of covalent inhibitors
Wan, Xiaobo
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253

← 1 2 3 4 5 →