Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin
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 multivari...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-09-01
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| Series: | Sensing and Bio-Sensing Research |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214180419300972 |
| _version_ | 1818540068162240512 |
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| author | Ali R. Jalalvand Sirous Ghobadi Vali Akbari Hector C. Goicoechea Elahe Faramarzi Majid Mahmoudi |
| author_facet | Ali R. Jalalvand Sirous Ghobadi Vali Akbari Hector C. Goicoechea Elahe Faramarzi Majid Mahmoudi |
| author_sort | Ali R. Jalalvand |
| collection | DOAJ |
| description | 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. Keywords: Cabergoline, Human serum albumin, Multivariate analysis, Interactions, Determination |
| first_indexed | 2024-12-11T21:50:29Z |
| format | Article |
| id | doaj.art-cad03dbc9e674b7b93e65dca9efe5a57 |
| institution | Directory Open Access Journal |
| issn | 2214-1804 |
| language | English |
| last_indexed | 2024-12-11T21:50:29Z |
| publishDate | 2019-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Sensing and Bio-Sensing Research |
| spelling | doaj.art-cad03dbc9e674b7b93e65dca9efe5a572022-12-22T00:49:28ZengElsevierSensing and Bio-Sensing Research2214-18042019-09-0125Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albuminAli R. Jalalvand0Sirous Ghobadi1Vali Akbari2Hector C. Goicoechea3Elahe Faramarzi4Majid Mahmoudi5Research Center of Oils and Fats, Kermanshah University of Medical Sciences, Kermanshah, Iran; Corresponding author.Department of Biology, Faculty of Science, Razi University, Kermanshah, IranDepartment of Biology, Faculty of Science, Razi University, Kermanshah, Iran; Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, IranLaboratorio de Desarrollo Analítico y Quimiometría (LADAQ), Catedra de Química Analítica I, Universidad Nacional del Litoral, Ciudad Universitaria, CC242 (S3000ZAA), Santa Fe, ArgentinaResearch Center of Oils and Fats, Kermanshah University of Medical Sciences, Kermanshah, IranResearch Center of Oils and Fats, Kermanshah University of Medical Sciences, Kermanshah, IranIn 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. Keywords: Cabergoline, Human serum albumin, Multivariate analysis, Interactions, Determinationhttp://www.sciencedirect.com/science/article/pii/S2214180419300972 |
| spellingShingle | Ali R. Jalalvand Sirous Ghobadi Vali Akbari Hector C. Goicoechea Elahe Faramarzi Majid Mahmoudi Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin Sensing and Bio-Sensing Research |
| title | Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| title_full | Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| title_fullStr | Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| title_full_unstemmed | Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| title_short | Mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| title_sort | mathematical modeling of interactions of cabergoline with human serum albumin for biosensing of human serum albumin |
| url | http://www.sciencedirect.com/science/article/pii/S2214180419300972 |
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