Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors
A quantitative structure-activity relationship (QSAR) study has been made on 20 compounds with serotonin (5-HT) receptor affinity. Thin-layer chromatographic (TLC) data and physicochemical parameters were applied in this study. RP2 TLC 60F254 plates (silanized) impregnated with solutions of propioni...
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| Language: | English |
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Wiley
2012-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/2012/157950 |
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| author | Grażyna Żydek Elżbieta Brzezińska |
| author_facet | Grażyna Żydek Elżbieta Brzezińska |
| author_sort | Grażyna Żydek |
| collection | DOAJ |
| description | A quantitative structure-activity relationship (QSAR) study has been made on 20 compounds with serotonin (5-HT) receptor affinity. Thin-layer chromatographic (TLC) data and physicochemical parameters were applied in this study. RP2 TLC 60F254 plates (silanized) impregnated with solutions of propionic acid, ethylbenzene, 4-ethylphenol, and propionamide (used as analogues of the key receptor amino acids) and their mixtures (denoted as S1–S7 biochromatographic models) were used in two developing phases as a model of drug-5-HT receptor interaction. The semiempirical method AM1 (HyperChem v. 7.0 program) and ACD/Labs v. 8.0 program were employed to calculate a set of physicochemical parameters for the investigated compounds. Correlation and multiple linear regression analysis were used to search for the best QSAR equations. The correlations obtained for the compounds studied represent their interactions with the proposed biochromatographic models. The good multivariate relationships (R2=0.78–0.84) obtained by means of regression analysis can be used for predicting the quantitative effect of biological activity of different compounds with 5-HT receptor affinity. “Leave-one-out” (LOO) and “leave-N-out” (LNO) cross-validation methods were used to judge the predictive power of final regression equations. |
| format | Article |
| id | doaj-art-fe6bf090f60949749df2c4d8be99991f |
| institution | OA Journals |
| issn | 1537-744X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-fe6bf090f60949749df2c4d8be99991f2025-08-20T02:22:34ZengWileyThe Scientific World Journal1537-744X2012-01-01201210.1100/2012/157950157950Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic ReceptorsGrażyna Żydek0Elżbieta Brzezińska1Department of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 1 Muszynski Street, 90-151 Lodz, PolandDepartment of Analytical Chemistry, Faculty of Pharmacy, Medical University of Lodz, 1 Muszynski Street, 90-151 Lodz, PolandA quantitative structure-activity relationship (QSAR) study has been made on 20 compounds with serotonin (5-HT) receptor affinity. Thin-layer chromatographic (TLC) data and physicochemical parameters were applied in this study. RP2 TLC 60F254 plates (silanized) impregnated with solutions of propionic acid, ethylbenzene, 4-ethylphenol, and propionamide (used as analogues of the key receptor amino acids) and their mixtures (denoted as S1–S7 biochromatographic models) were used in two developing phases as a model of drug-5-HT receptor interaction. The semiempirical method AM1 (HyperChem v. 7.0 program) and ACD/Labs v. 8.0 program were employed to calculate a set of physicochemical parameters for the investigated compounds. Correlation and multiple linear regression analysis were used to search for the best QSAR equations. The correlations obtained for the compounds studied represent their interactions with the proposed biochromatographic models. The good multivariate relationships (R2=0.78–0.84) obtained by means of regression analysis can be used for predicting the quantitative effect of biological activity of different compounds with 5-HT receptor affinity. “Leave-one-out” (LOO) and “leave-N-out” (LNO) cross-validation methods were used to judge the predictive power of final regression equations.http://dx.doi.org/10.1100/2012/157950 |
| spellingShingle | Grażyna Żydek Elżbieta Brzezińska Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors The Scientific World Journal |
| title | Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors |
| title_full | Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors |
| title_fullStr | Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors |
| title_full_unstemmed | Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors |
| title_short | Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors |
| title_sort | development and validation of quantitative structure activity relationship models for compounds acting on serotoninergic receptors |
| url | http://dx.doi.org/10.1100/2012/157950 |
| work_keys_str_mv | AT grazynazydek developmentandvalidationofquantitativestructureactivityrelationshipmodelsforcompoundsactingonserotoninergicreceptors AT elzbietabrzezinska developmentandvalidationofquantitativestructureactivityrelationshipmodelsforcompoundsactingonserotoninergicreceptors |