Article ; Online: Curcumin-Synthetic Analogs Library Screening by Docking and Quantitative Structure-Activity Relationship Studies for AXL Tyrosine Kinase Inhibition in Cancers.
Journal of computational biology : a journal of computational molecular cell biology
2019 Volume 26, Issue 10, Page(s) 1156–1167
Abstract: AXL is an important drug target for cancers. Two-dimensional quantitative structure-activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives ... ...
Abstract | AXL is an important drug target for cancers. Two-dimensional quantitative structure-activity relationship (2D-QSAR) tests were performed to elucidate a relationship between molecular structures and the activity of a series of 400 curcumin derivatives subjected to AXL kinase by ATP competition in the catalytic site. The partial least square regression method implanted in molecular operating environment software was applied to develop QSAR models, which were further validated for statistical significance by internal and external validation. The best model has proven to be statistically robust with a good predictive correlation of |
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MeSH term(s) | Antineoplastic Agents/chemistry ; Antineoplastic Agents/pharmacology ; Curcumin/analogs & derivatives ; Curcumin/pharmacology ; Humans ; Molecular Docking Simulation ; Neoplasms/drug therapy ; Neoplasms/enzymology ; Protein Kinase Inhibitors/chemistry ; Protein Kinase Inhibitors/pharmacology ; Proto-Oncogene Proteins/antagonists & inhibitors ; Proto-Oncogene Proteins/metabolism ; Quantitative Structure-Activity Relationship ; Receptor Protein-Tyrosine Kinases/antagonists & inhibitors ; Receptor Protein-Tyrosine Kinases/metabolism |
Chemical Substances | Antineoplastic Agents ; Protein Kinase Inhibitors ; Proto-Oncogene Proteins ; Receptor Protein-Tyrosine Kinases (EC 2.7.10.1) ; axl receptor tyrosine kinase (EC 2.7.10.1) ; Curcumin (IT942ZTH98) |
Language | English |
Publishing date | 2019-06-24 |
Publishing country | United States |
Document type | Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't |
ZDB-ID | 2030900-4 |
ISSN | 1557-8666 ; 1066-5277 |
ISSN (online) | 1557-8666 |
ISSN | 1066-5277 |
DOI | 10.1089/cmb.2019.0052 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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