Discovery of new potent inhibitors for carbonic anhydrase IX by structure-based virtual screening

被引：9

作者：

Wang, Liyan ^{[1
]}

Yang, Chunmei ^{[1
]}

Lu, Weiqiang ^{[1
]}

Liu, Li ^{[1
]}

Gao, Rui ^{[1
]}

Liao, Sha ^{[1
]}

Zhao, Zhenjiang ^{[1
]}

Zhu, Lili ^{[1
]}

Xu, Yufang ^{[1
]}

Li, Honglin ^{[1
]}

Huang, Jin ^{[1
]}

Zhu, Weiping ^{[1
]}

机构：

[1] E China Univ Sci & Technol, Sch Pharm, Shanghai Key Lab New Drug Design, State Key Lab Bioreactor Engn,Shanghai Key Lab Ch, Shanghai 200237, Peoples R China

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2013年 / 23卷 / 12期

基金：

中国国家自然科学基金;

关键词：

Virtual screening; Molecular docking; Carbonic anhydrase inhibitors; Sulfonamides; PRESSURE-LOWERING AGENTS; ISOZYME-IX; AROMATIC/HETEROCYCLIC SULFONAMIDES; MOIETIES; TAIL;

D O I：

10.1016/j.bmcl.2013.04.048

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Through structure-based virtual screening, some dozen of benzene sulfonamides with novel scaffolds are identified as potent inhibitors against carbonic anhydrase (CA) IX with IC50 values ranging from 2.86 to 588.34 nM. Among them, compounds 1 and 9 show high selectivity against tumor-target CA IX over CA II (the selectivity ratios are 21.3 and 136.6, respectively). The possible binding poses of hit compounds are also explored and the selectivity is elucidated by molecular docking simulations. The hit compounds discovered in this work would provide novel scaffolds for further hit-to-lead optimization. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：3496 / 3499

页数：4

共 50 条

[1] Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors
Thiry, Anne
Ledecq, Marie
Cecchi, Alessandro
Frederick, Raphael
Dogne, Jean-Michel
Supuran, Caudiu T.
Wouters, Johan
Masereel, Bernard
BIOORGANIC & MEDICINAL CHEMISTRY, 2009, 17 (02) : 553 - 557
[2] Structure-based screening for the discovery of new carbonic anhydrase VII inhibitors
De Luca, Laura
Ferro, Stefania
Damiano, Francesca M.
Supuran, Claudiu T.
Vullo, Daniela
Chimirri, Alba
Gitto, Rosaria
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2014, 71 : 105 - 111
[3] Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors
Mahon, Brian P.
Hendon, Alex M.
Driscoll, Jenna M.
Rankin, Gregory M.
Poulsen, Sally-Ann
Supuran, Claudiu T.
McKenna, Robert
BIOORGANIC & MEDICINAL CHEMISTRY, 2015, 23 (04) : 849 - 854
[4] Structure-Based Discovery of Potent Staphylococcus aureus Thymidylate Kinase Inhibitors by Virtual Screening
Qureshi, Bakhtawer
Khalil, Ruqaiya
Saeed, Maria
Nur-e-Alam, Mohammad
Ahmed, Sarfaraz
Ul-Haq, Zaheer
MEDICINAL CHEMISTRY, 2023, 19 (01) : 75 - 90
[5] Discovery of New α-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation
Liu, Shan-Kui
Hao, Haifang
Bian, Yuan
Ge, Yong-Xi
Lu, Shengyuan
Xie, Hong-Xu
Wang, Kai-Ming
Tao, Hongrui
Yuan, Chao
Zhang, Juan
Zhang, Jie
Jiang, Cheng-Shi
Zhu, Kongkai
FRONTIERS IN CHEMISTRY, 2021, 9
[6] Discovery of new butyrylcholinesterase inhibitors via structure-based virtual screening
Atatreh, Noor
Al Rawashdah, Sara
Al Neyadi, Shaikha S.
Abuhamdah, Sawsan M.
Ghattas, Mohammad A.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2019, 34 (01) : 1373 - 1379
[7] Pharmacophore modeling, virtual screening, and molecular docking studies for discovery of novel Carbonic anhydrase IX inhibitors
Lu, Chun-Lin
Zhou, Lu
Li, Zi-Cheng
Gao, Xiang
Zhang, Wei
MEDICINAL CHEMISTRY RESEARCH, 2012, 21 (11) : 3417 - 3427
[8] Pharmacophore modeling, virtual screening, and molecular docking studies for discovery of novel Carbonic anhydrase IX inhibitors
Chun-Lin Lu
Lu Zhou
Zi-Cheng Li
Xiang Gao
Wei Zhang
Medicinal Chemistry Research, 2012, 21 : 3417 - 3427
[9] Discovery of new Syk inhibitors through structure-based virtual screening
Huang, Yahui
Zhang, Youjun
Fan, Kexin
Dong, Guoqiang
Li, Bohua
Zhang, Wannian
Li, Jian
Sheng, Chunquan
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2017, 27 (08) : 1776 - 1779
[10] Computational discovery of potential human carbonic anhydrase IX inhibitors
Padakannaya, Apeksha
Poyya, Jagadeesha
Patel, Jainabbi Irshad Ahmed
Kurdekar, Namrata Manjunath
Khandagale, Ajay Sathyanarayanrao
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2025,

← 1 2 3 4 5 →