Prediction of the biological activity of a compound depending on its NH-acidity

G. B. Nedvetskaya, Yu. A. Aizina
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Abstract

Abstract: Acetamides are building blocks for the synthesis of compounds containing pharmacophores in their structure, manifesting a diverse range of biological activity. The drugs based on these substances possess antidiabetic effect and inhibit blood coagulation. Some of them act as chemosensitizers (i.e., cancer cell inhibitors). However, the full potential of these compounds remains to be fully accomplished. In a previous study, we synthesised acetamides with the RCONHCH (R´) CCl3 general formula (where R = CH3, CH2Cl; R´ = C6H5, C6H4CH3, C6H4OCH3, C6H4OH) and studied their acid-base behaviour. The NH-acidity of the studied acetamides is controlled by the polar effects of substituents. In this paper, the potential biological activity of the previously obtained acetamides is calculated, and the dependence of their biological potential on the NH-acidity values is elucidated. Prediction of biological activity was carried out using the PASS software. An analysis of the types of biological activity occurring in all compounds allowed us to determine a linear dependence between the probability of biological potential and the value of dissociation constant.
根据化合物的nh酸度来预测其生物活性
摘要:乙酰酰胺是合成结构上含有药效团的化合物的基础,具有多种生物活性。以这些物质为基础的药物具有抗糖尿病和抑制血液凝固的作用。其中一些作为化学增敏剂(即癌细胞抑制剂)。然而,这些化合物的全部潜力仍有待充分发挥。在之前的研究中,我们用RCONHCH (R´)CCl3通式(其中R = CH3, CH2Cl;R´= C6H5, C6H4CH3, C6H4OCH3, C6H4OH),研究了它们的酸碱行为。所研究的乙酰胺的nh酸度受取代基极性效应的控制。本文计算了所得乙酰胺的潜在生物活性,并阐明了其生物活性与nh -酸度值的关系。采用PASS软件进行生物活性预测。对所有化合物中发生的生物活性类型的分析使我们能够确定生物电位概率与解离常数值之间的线性依赖关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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