A set of benzophenone derivatives was evaluated for the antimalarial activity against Plasmodium berghei in mice and the mean survival time of mice for all the compounds was determined. The QSAR analysis was carried out for the fourteen benzophenone derivatives using different physicochemical descriptors. The multiple linear regression analysis was used to correlate the physicochemical descriptors with the antimalarial activity of the benzophenone derivatives from the training set and the best QSAR model was developed, which was further used to predict the antimalarial activity of other compounds from the class of benzophenones. To confirm the predictivity of the best QSAR model, a new set (test set) of six compounds was designed, synthesized and evaluated for the antimalarial activity. A good correlation between the experimental and predicted antimalarial activities was obtained for the test set compounds in the validation procedure, indicating the high predictivity of the developed QSAR model. Five benzophenone derivatives, which showed good antimalarial activity, were further studied for their drug-likeliness characteristic and per cent oral absorption using software "QikProp". It was observed that all the five benzophenone derivatives were found to be good drug candidates and showed good oral absorption.

译文

:评估了一组二苯甲酮衍生物对小鼠伯氏疟原虫的抗疟活性,并确定了所有化合物的小鼠平均存活时间。使用不同的理化指标对十四种二苯甲酮衍生物进行了QSAR分析。使用多元线性回归分析将物理化学指标与训练集中二苯甲酮衍生物的抗疟活性相关联,并开发了最佳QSAR模型,该模型进一步用于预测二苯甲酮类其他化合物的抗疟活性。为了确认最佳QSAR模型的可预测性,设计,合成了一套新的(测试集)六种化合物,并评估了其抗疟活性。在验证过程中,测试化合物的实验和预测的抗疟活性之间具有良好的相关性,表明所开发的QSAR模型具有很高的预测性。使用软件“ QikProp”进一步研究了五种显示出良好抗疟活性的二苯甲酮衍生物的类药物特性和口服吸收百分比。观察到所有五种二苯甲酮衍生物均被认为是良好的候选药物,并表现出良好的口服吸收性。

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