Toxoplasma gondii is an obligate intracellular protozoa that can infect a wide variety of warm-blooded animals and humans. It was claimed that novel anti-Toxoplasma gondii agents were optimized as potential drug candidates, designed and created as significant agents. In this work, molecular modeling studies, including CoMFA, CoMFA-RF, CoMSIA, and HQSAR were performed on a set of 59 thiazolidin-4-one derivatives as anti-T. gondii agents. The statistical qualities of generating models were justified by internal and external validation, i.e., cross-validated correlation coefficient (q2), non-cross-validated correlation coefficient (rncv2$$ {r}_{ncv}^2 $$) and predicted correlation coefficient (rpred2$$ {r}_{pred}^2 $$), respectively. The CoMFA (q2, 0.897;rncv2$$ \kern0.5em {r}_{ncv}^2 $$, 0.933; rpred2$$ {r}_{pred}^2 $$, 0.938), CoMFA-RF (q2, 0.900;rncv2$$ \kern0.5em {r}_{ncv}^2 $$, 0.935; rpred2$$ {r}_{pred}^2 $$, 0.998), CoMSIA (q2, 0.910;rncv2$$ {r}_{ncv}^2 $$, 0.950; rpred2$$ {r}_{pred}^2 $$, 0.998), and HQSAR models (q2, 0.924;rncv2$$ {r}_{ncv}^2 $$, 0.953; rpred2$$ {r}_{pred}^2 $$, 0.995) for training and test set yielded significant statistical results. Therefore, these QSAR models were excellent, robust, and had better predictive capability. Contour maps of the QSAR models were generated and validated by molecular dynamics simulation-assisted molecular docking study. The final QSAR models could be useful for the design and development of novel potent anti-T. gondii agents.

中文翻译：

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通过 2D/3D-QSAR、分子对接和分子动力学模拟对作为抗弓形虫剂的 thiazolidin-4-one 衍生物的新型支架进行计算机模拟研究

弓形虫是一种专性细胞内原生动物，可感染多种温血动物和人类。据称，新型抗弓形虫药物被优化为潜在的候选药物，被设计和创造为重要的药物。在这项工作中，对一组 59 thiazolidin-4-one 衍生物作为抗 T 进行了分子建模研究，包括 CoMFA、CoMFA-RF、CoMSIA 和 HQSAR。刚地特工。生成模型的统计质量通过内部和外部验证来证明，即交叉验证相关系数（q2）、非交叉验证相关系数（rncv2$$ {r}_{ncv}^2 $$）和预测相关系数（rpred2$$ {r}_{pred}^2 $$），分别。CoMFA (q2, 0.897;rncv2$$ \kern0.5em {r}_{ncv}^2 $$, 0.933; rpred2$$ {r}_{pred}^2 $$, 0.938), CoMFA-RF ( q2，0.900；rncv2$$ \kern0.5em {r}_{ncv}^2 $$, 0.935; rpred2$$ {r}_{pred}^2 $$, 0.998), CoMSIA (q2, 0.910;rncv2$$ {r}_{ncv}^2 $$, 0.950; rpred2$$ {r}_{pred }^2 $$, 0.998) 和 HQSAR 模型 (q2, 0.924;rncv2$$ {r}_{ncv}^2 $$, 0.953; rpred2$$ {r}_{pred}^2 $$, 0.995 ) 对于训练和测试集产生了显着的统计结果。因此，这些 QSAR 模型性能优良、鲁棒性好，并且具有更好的预测能力。QSAR 模型的轮廓图是通过分子动力学模拟辅助分子对接研究生成和验证的。最终的 QSAR 模型可用于设计和开发新型强效抗 T。刚地特工。rpred2$$ {r}_{pred}^2 $$, 0.995) 用于训练和测试集产生了显着的统计结果。因此，这些 QSAR 模型性能优良、鲁棒性好，并且具有更好的预测能力。QSAR 模型的轮廓图是通过分子动力学模拟辅助分子对接研究生成和验证的。最终的 QSAR 模型可用于设计和开发新型强效抗 T。刚地特工。rpred2$$ {r}_{pred}^2 $$, 0.995) 用于训练和测试集产生了显着的统计结果。因此，这些 QSAR 模型性能优良、鲁棒性好，并且具有更好的预测能力。QSAR 模型的轮廓图是通过分子动力学模拟辅助分子对接研究生成和验证的。最终的 QSAR 模型可用于设计和开发新型强效抗 T。刚地特工。