QSER modeling of half-wave oxidation potential of indolizines by theoretical descriptors
| العنوان: | QSER modeling of half-wave oxidation potential of indolizines by theoretical descriptors |
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| المؤلفون: | Nabil BOUARRA, Nawel NADJİ, Soumaya KHEROUF, Loubna NOURİ, Amel BOUDJEMAA, Khaldoun BACHARİ, Djelloul MESSADİ |
| المصدر: | Volume: 9, Issue: 3 709-720 Journal of the Turkish Chemical Society Section A: Chemistry |
| بيانات النشر: | The Turkish Chemical Society, 2022. |
| سنة النشر: | 2022 |
| مصطلحات موضوعية: | Chemistry, Multidisciplinary, General Chemistry, QSER, cyclic voltammetry, indolizines, molecular descriptors, MLR, Kimya, Ortak Disiplinler |
| الوصف: | Indolizine derivatives hold essential biological functions and have been researched for hypoglycemic, antibacterial, anti-inflammatory, analgesic, and anti-tumor actions. Indolizine scaffold has intrigued conjecture and continuous attention and has become an effective parent system for generating powerful novel medication candidates. This research focused on applying the quantitative structure-electrochemistry relationship (QSER) approach to the half-wave potential (E1/2) for Indolizine derivatives using theoretical molecular descriptors. After calculating the descriptors and splitting the data into both sets, training and prediction. The QSER model was constructed using the Genetic Algorithm/Multiple Linear Regression (GA/MLR) technique, which was used to choose the optimal descriptors for the model. A four-parameter model has been established. Many assessment procedures, including cross-validation, external validation, and Y-scrambling testing, were used to assess the model's performance. Furthermore, the applicability domain (AD) was investigated using the Williams and Insubria graphs to assess the correctness of the established model's predictions. The constructed model exhibits great goodness-of-fit to experimental data, as well as high stability (R²=0.893, Q²LOO= 0.851, Q²LMO=0.843 RMSEtr= 0.052, s= 0.056). Prediction results show a good agreement with the experimental data of E1/2 (R²ext= 0.912, Q²F1= 0.883, Q²F2= 0.883, Q²F3= 0.919, CCCext= 0.942, RMSEext=0.045). |
| وصف الملف: | application/pdf |
| تدمد: | 2149-0120 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db4fcd565098e5f2e865619447525337 https://doi.org/10.18596/jotcsa.1065043 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....db4fcd565098e5f2e865619447525337 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 21490120 |
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