Abstract
In this work, we are going to study the interactions of cabergoline (CBG) with human serum albumin (HSA) by mathematical modeling of voltammetric and spectroscopic data. To achieve this goal, voltammetric and spectroscopic data will be augmented into a data matrix which will be resolved by multivariate curve resolution-alternating least squares (MCR-ALS) as a powerful chemometric tool. Then, the quality of the data fitting by MCR-ALS will be examined by MCR-BANDS to ensure about the absence of the rotational ambiguities in the results. Molecular docking will also be used to model the interactions of CBG with HSA for verifying the results obtained from experimental methods. Hard-modeling of the experimental data will be performed by EQUISPEC to compute the binding constant of the complex formed from the interactions of CBG with HSA for verifying the binding constant obtained by direct analysis of the experimental data. Finally, two chrono-amperometric measurements based on CBG-HSA interactions will be performed to develop a novel electroanalytical method for determination of electro-inactive HSA.
Highlights
Cabergoline (CBG, Fig. 1A) an ergot derivative, is a long-acting dopamine agonist and prolactin inhibitor
Common methods for investigation of drug-human serum albumin (HSA) interactions are including UV–Vis spectrophotometry [9], FT-IR [10], electrochemistry [11], capillary electrophoresis [12], HPLC [13], and NMR [14] and some of them have been assisted by chemometric methods by the other researchers [15,16]
Multivariate curve resolution-alternating least squares (MCR-ALS) is a powerful chemometric tool which is able to the simultaneous analysis of the data with different origins to obtain valuable information about the studied system which cannot be obtained by the use of conventional methods
Summary
Cabergoline (CBG, Fig. 1A) an ergot derivative, is a long-acting dopamine agonist and prolactin inhibitor. It is used to treat hyperprolactinemic disorders and Parkinsonian Syndrome [1] It acts by direct stimulation of the D2-dopamine receptors on pituitary lactotrophs, inhibiting Prolactin secretion. Multivariate curve resolution-alternating least squares (MCR-ALS) is a powerful chemometric tool which is able to the simultaneous analysis of the data with different origins to obtain valuable information about the studied system which cannot be obtained by the use of conventional methods. The steps of our study will be: 1) investigation of interactions of CBG with HSA by direct analysis of voltammetric and spectroscopic data, 2) using voltammetric and spectroscopic data to build an augmented data matrix as the input of MCR-ALS to obtain new information. About CBG-HSA interactions, 3) modeling of CBG-HSA interactions by molecular modeling methods and 4) developing a novel electroanalytical methodology based on CBG-HSA interactions for determination of HSA
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