2014
DOI: 10.1371/journal.pone.0093704
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Insight into the Interactions between Novel Isoquinolin-1,3-Dione Derivatives and Cyclin-Dependent Kinase 4 Combining QSAR and Molecular Docking

Abstract: Several small-molecule CDK inhibitors have been identified, but none have been approved for clinical use in the past few years. A new series of 4-[(3-hydroxybenzylamino)-methylene]-4H-isoquinoline-1,3-diones were reported as highly potent and selective CDK4 inhibitors. In order to find more potent CDK4 inhibitors, the interactions between these novel isoquinoline-1,3-diones and cyclin-dependent kinase 4 was explored via in silico methodologies such as 3D-QSAR and docking on eighty-one compounds displaying pote… Show more

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Cited by 8 publications
(5 citation statements)
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“…It can be seen that all the studied compounds have similar minimum conformations. [17][18][19] The steric and electrostatic energy cutoff was set to 33 kcal/mol with the column-filtering value set to 2.0 kcal/mol. CoMSIA was similar to CoMFA M A N U S C R I P T…”
Section: Molecular Modeling and Alignmentmentioning
confidence: 99%
“…It can be seen that all the studied compounds have similar minimum conformations. [17][18][19] The steric and electrostatic energy cutoff was set to 33 kcal/mol with the column-filtering value set to 2.0 kcal/mol. CoMSIA was similar to CoMFA M A N U S C R I P T…”
Section: Molecular Modeling and Alignmentmentioning
confidence: 99%
“…As to CoMSIA approach, three extra fields including hydrogen bond acceptor, hydrogen bond donor and hydrophobic were considered 15 . A Gaussian function was also applied in calculating the similarity indices, making it accounts for all grid points 16 . The equation ( 1 ) for the similarity indices calculation is as below: where A q means the similarity index of point q , and k represent the physicochemical properties of electrostatic and steric descriptors; W probe,k means the probe atom and the attenuation factor is a default value of 0.3; i means summation index of the molecule j , and W ik is the observed value k of a specific property of the atom i 17 .…”
Section: Methodsmentioning
confidence: 99%
“…All polyphenols and their bioactivities were showed in Table 4 . The demarcation of training and test sets was based on the following criteria as previous report 11 : (I) Molecule diversity was statistically significant. (II) The chosen compounds should be of precise and concise information of activity ranges and structure features to eliminate bias or redundancy.…”
Section: Methodsmentioning
confidence: 99%