Comparative evaluation of QSAR-based thiazole compounds as SDHI inhibitors

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Published ID: IJNRD2607255

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Sunita Gupta, Ashok Nagore

Succinate dehydrogenase inhibitors, thiazolederivates 2D-QSAR, 3D-QSAR

Using QSAR techniques, a database containing compounds based on thiazole derivatives with values of succinate dehydrogenase inhibitors against S. sclerotiorum (SDHI) pEC50 was utilized to establish a structure-activity linkeighty percent of the data set was utilized as a learning set and the remaining twenty percent was used as a test set to evaluate the models' external predictions. Several techniques, including internal validation, external validation, and the randomized Y test, were used to assess the predictive capacity and dependability of the established models. The Williams plot was utilized in the applicability domain to identify outliers.According to the 2D QSAR the best model was created utilizing four descriptors: J, Log P, NRB and MD. The multiple linear regression approach (MLR) produced R² = 0.80 and Q² = 0.63, while the partial least squares regression method (PLS) produced R² = 0.78 and Q² = 0.64. All internal and external validation criteria have been satisfactorily met by these models. According to the 3D-QSAR data, the optimal model was chosen using the molecular field analysis approach (CoMSIA), yielding R² = 0.957, Q² = 0.614 and R²-test = 0.80.The nature and location of some structural indicators crucial for enhancing the investigated biological activity, such as steric, electrostatic, and hydrophobic substituents as well as hydrogen bond donor substitutes, are revealed by the analysis of the CoMSIA contour maps. The creation of novel thiazole compounds with extremely high pEC50 values will also benefit from these findings.

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Sunita Gupta & Ashok Nagore (July-2026). Comparative evaluation of QSAR-based thiazole compounds as SDHI inhibitors. INTERNATIONAL JOURNAL OF NOVEL RESEARCH AND DEVELOPMENT, 11(7), c511-c528. https://ijnrd.org/papers/IJNRD2607255.pdf

Volume 11 Issue 7, July-2026

Pages : c511-c528

Paper Reg. ID: IJNRD_325891

Published Paper Id: IJNRD2607255

Research Area: Chemistry All

Author Type: Indian Author

Country: Rewa, M.P., India

Published Paper PDF: https://ijnrd.org/papers/IJNRD2607255.pdf

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