title: Quantitative structure-property relationship (correlation analysis) of phosphonic acid-based chelates in design of MRI contrast agent.
abstract: 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.
authors.affiliation: Division of Cyclotron and Radiopharmaceutical Sciences, Institute of Nuclear Medicine and Allied Sciences, Brig. S.K. Mazumdar Road, Timarpur, Delhi 110054, India.
authors.forename: Anjani K
authors.initials: AK
authors.lastname: Tiwari
authors.forename: Himanshu
authors.initials: H
authors.lastname: Ojha
authors.forename: Ankur
authors.initials: A
authors.lastname: Kaul
authors.forename: Anupama
authors.initials: A
authors.lastname: Dutta
authors.forename: Pooja
authors.initials: P
authors.lastname: Srivastava
authors.forename: Gauri
authors.initials: G
authors.lastname: Shukla
authors.forename: Rakesh
authors.initials: R
authors.lastname: Srivastava
authors.forename: Anil K
authors.initials: AK
authors.lastname: Mishra
mesh_terms: D002614:Chelating Agents / Q000737:chemistry*; D003287:Contrast Media / Q000737:chemistry*; D005682:Gadolinium / Q000737:chemistry; D008279:Magnetic Resonance Imaging; D015233:Models, Statistical; D063065:Organophosphonates / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D002614:Chelating Agents; D003287:Contrast Media; D063065:Organophosphonates; D005682:Gadolinium