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Theoretically Predicted Descriptors Based Quantitative Structure Activity Relationship Study of the Activity of Acridines Against B-16 Melanoma

机译:基于理论预测描述符的of啶抗B-16黑色素瘤活性的定量结构活性关系研究

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Problem statement: The probability of success and reducing time and coast in drug discovery process could be increased on the basis of QSAR techniques. The study involves the QSAR investigation of 20 bioactive acridines that have activity against Approach: Molecular descriptors, total energy, van der Waals volume, molecular volume, HOMO energy, HOMO-LUMO energy gap, polarizability, refractivity, bond angle of C8-N9-C2 and bond length of C14-N6 were calculated. Initial geometry optimizations were carried out with RM1 Hamiltonian. Lowest energy conformers were subjected to single point calculations by DFT method. Several models for the prediction of biological activity have been drawn up by using the multiple regression technique. Results: Four models with R2 ranges from 0.88-0.93 were predicted. A model with hepta-parametric equation with R2 0.93 was used to predict the biological activities, the agreement between the observed and the predicted values was up to 93%. Conclusion: The biological activity of the studied acridines can be modeled with quantum chemical molecular descriptors.
机译:问题陈述:借助QSAR技术,可以增加药物发现过程中成功的可能性并减少时间和惯性。这项研究涉及QSAR对20种对方法具有活性的生物活性investigation啶的研究:分子描述符,总能量,范德华体积,分子体积,HOMO能量,HOMO-LUMO能隙,极化率,折射率,C8-N9-的键角计算C2和C14-N6的键长。最初的几何优化是使用RM1哈密顿量进行的。能量最低的构象异构体通过DFT方法进行单点计算。使用多元回归技术已经建立了几种预测生物活性的模型。结果:预测了R2范围为0.88-0.93的四个模型。使用具有R2 0.93的七参数方程模型预测生物活性,观测值与预测值之间的一致性高达93%。结论:所研究的a啶的生物活性可以用量子化学分子描述符进行建模。

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