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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Interactions of some commonly used drugs with human alpha-thrombin
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Interactions of some commonly used drugs with human alpha-thrombin

机译：一些常用药物与人α-凝血酶的相互作用

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摘要

Adverse side effects of drugs are often caused by the interaction of drug molecules to targets other than the intended ones. In this study, we investigated the off-target interactions of some commercially available drugs with human alpha-thrombin. The drugs used in the study were selected from Super Drug Database based on the structural similarity to a known thrombin inhibitor argatroban. Interactions of these drugs with thrombin were initially checked by in silico docking studies and then confirmed by thrombin inhibition assay using a fluorescence microplate-based method. Results show that the three commonly used drugs piperacillin (anti-bacterial), azlocillin (anti-bacterial), and metolazone (anti-hypertensive and diuretic) have thrombin inhibitory activity almost similar to that of argatroban. The K-i values of piperacillin, azlocillin, and metolazone with thrombin are .55, .95, and .62 nM, respectively. The IC50 values of piperacillin, azlocillin, and metolazone with thrombin are 1.7, 2.9, and 1.92 nM, respectively. This thrombin inhibitory activity might be a reason for the observed side effects of these drugs related to blood coagulation and other thrombin activities. Furthermore, these compounds (drugs) may be used as anti-coagulants as such or with structural modifications.
机译：药物的不良副作用通常是由于药物分子与目标药物相互作用而引起的。在这项研究中，我们研究了一些可商购药物与人α-凝血酶的脱靶相互作用。根据与已知凝血酶抑制剂argatroban的结构相似性，从超级药物数据库中选择了用于研究的药物。这些药物与凝血酶的相互作用首先通过计算机对接研究进行检查，然后使用基于荧光微孔板的方法通过凝血酶抑制试验进行确认。结果表明，三种常用的药物哌拉西林（抗菌），阿洛西林（抗菌）和甲拉唑酮（抗高血压和利尿剂）对凝血酶的抑制活性几乎与阿加曲班相似。哌拉西林，azlocillin和美拉唑酮与凝血酶的K-i值分别为.55，.95和.62 nM。哌拉西林，azlocillin和美拉唑酮与凝血酶的IC50值分别为1.7、2.9和1.92 nM。凝血酶抑制活性可能是这些药物与血液凝固和其他凝血酶活性相关的副作用的原因。此外，这些化合物（药物）可以本身或具有结构上的修饰用作抗凝剂。

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