Hologram quantitative structure–activity relationship and topomer comparative molecular-field analysis to predict the affinities of azo dyes for cellulose fibers
| Autor: | Qiaoqiao Zhou, Ying Gan, Yahong Zhang, Xuliang Zhang, Jiahua Shi, Jintao Yuan, Shuxin Jia, Shuling Yu |
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| Rok vydání: | 2018 |
| Předmět: |
Steric effects
Quantitative structure–activity relationship Correlation coefficient 010405 organic chemistry Chemistry Process Chemistry and Technology General Chemical Engineering Holography Field analysis 01 natural sciences Affinities 0104 chemical sciences law.invention 010404 medicinal & biomolecular chemistry Cellulose fiber law Computational chemistry Molecule |
| Zdroj: | Dyes and Pigments. 153:35-43 |
| ISSN: | 0143-7208 |
| Popis: | A hologram quantitative structure–activity relationship (HQSAR) and topomer comparative molecular-field analysis (CoMFA) were performed on 51 molecules that belong to the azo dyes to determine their affinities to cellulose fiber. The best HQSAR model was obtained by using atoms. Hydrogen atoms as a fragment distinction and a fragment size of 3–6 showed a leave-one-out cross-validated correlation coefficient (q2LOO) of 0.849 and a non-cross-validated correlation coefficient (r2) of 0.927. The best topomer CoMFA model with steric and electrostatic field parameters based on three fragments gave satisfactory results (q2LOO = 0.821; r2 = 0.934). External predictions were made on a test set and compared with previously reported models. Topomer CoMFA steric, electrostatic, and HQSAR atomic contribution maps were generated to analyze the structural features of this data set that govern their affinity potency. |
| Databáze: | OpenAIRE |
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