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Quantitative Structure–Property Relationship (Correlation Analysis) of Phosphonic Acid‐Based Chelates in Design of MRI Contrast Agent
Author(s) -
Tiwari Anjani K.,
Ojha Himanshu,
Kaul Ankur,
Dutta Anupama,
Srivastava Pooja,
Shukla Gauri,
Srivastava Rakesh,
Mishra Anil K.
Publication year - 2009
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2009.00826.x
Subject(s) - contrast (vision) , gadolinium , quantitative structure–activity relationship , chemistry , chelation , quantitative analysis (chemistry) , magnetic resonance imaging , linear regression , property (philosophy) , stereochemistry , computer science , artificial intelligence , organic chemistry , radiology , medicine , machine learning , philosophy , epistemology
Nuclear magnetic resonance imaging is a very useful tool in modern medical diagnostics, especially when gadolinium (III)‐based contrast agents are administered to the patient with the aim of increasing the image contrast between normal and diseased tissues. With the use of soft modelling techniques such as quantitative structure–activity relationship/quantitative structure–property relationship after a suitable description of their molecular structure, we have studied a series of phosphonic acid for designing new MRI contrast agent. Quantitative structure–property relationship studies with multiple linear regression analysis were applied to find correlation between different calculated molecular descriptors of the phosphonic acid‐based chelating agent and their stability constants. The final quantitative structure–property relationship mathematical models were found as – quantitative structure–property relationship Model for phosphonic acid series (Model 1) − log K ML = {5.00243(±0.7102)}− MR {0.0263(±0.540)} n = 12 l r l = 0.942 s = 0.183 F = 99.165 quantitative structure–property relationship Model for phosphonic acid series (Model 2) − log K ML = {5.06280(±0.3418)}− MR {0.0252(± .198)} n = 12 l r l = 0.956 s = 0.186 F = 99.256.