QSER modeling of half-wave oxidation potential of indolizines by theoretical descriptors

Authors : Nabil BOUARRA, Nawel NADJİ, Soumaya KHEROUF, Loubna NOURİ, Amel BOUDJEMAA, Khaldoun BACHARİ, Djelloul MESSADİ

Pages : 709-720

Doi:10.18596/jotcsa.1065043

View : 8 | Download : 5

Publication Date : 2022-08-31

Article Type : Research Paper

Abstract :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 insert ignore into journalissuearticles values(QSER); approach to the half-wave potential insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(R²ext= 0.912, Q²F1= 0.883, Q²F2= 0.883, Q²F3= 0.919, CCCext= 0.942, RMSEext=0.045);.
Keywords : QSER, cyclic voltammetry, indolizines, molecular descriptors, MLR