Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents

Publication Date:
2018-07-05
Publisher:
Royal Society
Electronic ISSN:
2054-5703
Topics:
Natural Sciences in General
Keywords:
medicinal chemistry, computer-aided design
Published by:
http://royalsocietypublishing.org/
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autor Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
beschreibung Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore model was built with the H ip H op program by screening a database containing compounds which were designed based on the known structure–activity relationship (SAR) of the diarylurea series CXCR2 antagonists. Compound 1a bearing the novel skeleton was selected from database screening and subjected to the in vitro biological test which showed a moderate CXCR2 antagonist potential. With further modification and exploration of SAR, compound 1e demonstrated improved CXCR2 antagonist activity with an IC 50 value of 14.8 µM. Furthermore, wound healing assay using the NCI-H1299 cell line indicated that 1e showed an excellent anti-cancer metastatic effect (72% inhibition in cell migration at 50 µg ml –1 ).
citation_standardnr 6299427
datenlieferant ipn_articles
feed_id 220702
feed_publisher Royal Society
feed_publisher_url http://royalsocietypublishing.org/
insertion_date 2018-07-05
journaleissn 2054-5703
publikationsjahr_anzeige 2018
publikationsjahr_facette 2018
publikationsjahr_intervall 7984:2015-2019
publikationsjahr_sort 2018
publisher Royal Society
quelle Royal Society Open Science
relation http://rsos.royalsocietypublishing.org/cgi/content/short/5/7/180176?rss=1
schlagwort medicinal chemistry, computer-aided design
search_space articles
shingle_author_1 Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
shingle_author_2 Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
shingle_author_3 Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
shingle_author_4 Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
shingle_catch_all_1 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
medicinal chemistry, computer-aided design
Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore model was built with the H ip H op program by screening a database containing compounds which were designed based on the known structure–activity relationship (SAR) of the diarylurea series CXCR2 antagonists. Compound 1a bearing the novel skeleton was selected from database screening and subjected to the in vitro biological test which showed a moderate CXCR2 antagonist potential. With further modification and exploration of SAR, compound 1e demonstrated improved CXCR2 antagonist activity with an IC 50 value of 14.8 µM. Furthermore, wound healing assay using the NCI-H1299 cell line indicated that 1e showed an excellent anti-cancer metastatic effect (72% inhibition in cell migration at 50 µg ml –1 ).
Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
Royal Society
2054-5703
20545703
shingle_catch_all_2 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
medicinal chemistry, computer-aided design
Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore model was built with the H ip H op program by screening a database containing compounds which were designed based on the known structure–activity relationship (SAR) of the diarylurea series CXCR2 antagonists. Compound 1a bearing the novel skeleton was selected from database screening and subjected to the in vitro biological test which showed a moderate CXCR2 antagonist potential. With further modification and exploration of SAR, compound 1e demonstrated improved CXCR2 antagonist activity with an IC 50 value of 14.8 µM. Furthermore, wound healing assay using the NCI-H1299 cell line indicated that 1e showed an excellent anti-cancer metastatic effect (72% inhibition in cell migration at 50 µg ml –1 ).
Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
Royal Society
2054-5703
20545703
shingle_catch_all_3 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
medicinal chemistry, computer-aided design
Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore model was built with the H ip H op program by screening a database containing compounds which were designed based on the known structure–activity relationship (SAR) of the diarylurea series CXCR2 antagonists. Compound 1a bearing the novel skeleton was selected from database screening and subjected to the in vitro biological test which showed a moderate CXCR2 antagonist potential. With further modification and exploration of SAR, compound 1e demonstrated improved CXCR2 antagonist activity with an IC 50 value of 14.8 µM. Furthermore, wound healing assay using the NCI-H1299 cell line indicated that 1e showed an excellent anti-cancer metastatic effect (72% inhibition in cell migration at 50 µg ml –1 ).
Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
Royal Society
2054-5703
20545703
shingle_catch_all_4 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
medicinal chemistry, computer-aided design
Metastatic cancer is considered a fatal progression of cancer worldwide. It has been shown that a key player in this scenario is the CXC chemokine receptor 2 (CXCR2). To identify novel CXCR2 antagonists, a pharmacophore model was built with the H ip H op program by screening a database containing compounds which were designed based on the known structure–activity relationship (SAR) of the diarylurea series CXCR2 antagonists. Compound 1a bearing the novel skeleton was selected from database screening and subjected to the in vitro biological test which showed a moderate CXCR2 antagonist potential. With further modification and exploration of SAR, compound 1e demonstrated improved CXCR2 antagonist activity with an IC 50 value of 14.8 µM. Furthermore, wound healing assay using the NCI-H1299 cell line indicated that 1e showed an excellent anti-cancer metastatic effect (72% inhibition in cell migration at 50 µg ml –1 ).
Che, J., Wang, Z., Sheng, H., Huang, F., Dong, X., Hu, Y., Xie, X., Hu, Y.
Royal Society
2054-5703
20545703
shingle_title_1 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
shingle_title_2 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
shingle_title_3 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
shingle_title_4 Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
timestamp 2025-06-30T23:35:59.355Z
titel Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
titel_suche Ligand-based pharmacophore model for the discovery of novel CXCR2 antagonists as anti-cancer metastatic agents
topic TA-TD
uid ipn_articles_6299427