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首页> 外文期刊>Life sciences >Binding sites of valsartan, candesartan and losartan with angiotensin II receptor 1 subtype by molecular modeling.
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Binding sites of valsartan, candesartan and losartan with angiotensin II receptor 1 subtype by molecular modeling.

机译：缬沙坦，坎地沙坦和氯沙坦与血管紧张素II受体1亚型的结合位点通过分子建模。

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摘要

AIMS: This study was designed to examine the importance of interaction in the binding of selective angiotensin II receptor antagonists to angiotensin II type 1 receptor using molecular modeling. The AT(1) antagonists used in this study were valsartan, candesartan and losartan. MAIN METHODS: AT(1) receptor structural model was constructed by homology modeling using structural models of rhodopsin photointermediates. Through molecular modeling, possible binding sites for these drugs were suggested to lie between transmembrane domains (TM) 3, 5, and 6 of AT(1) receptor. KEY FINDINGS: The carboxylic acid group and tetrazole ring of valsartan possibly interact with Lys199 of TM5 and Ser109 of TM3 and Asn295 of TM7 of AT(1) receptor, respectively. In candesartan, carboxylic group, tetrazole ring, and ethoxy group oxygen possibly interact with Lys199 of TM5, Ser109 of TM3 and Asn295 of TM7 and Gln257 of TM6, respectively. In losartan, tetrazole ring and hydroxymethyl group possibly interact with Asn295 of TM7 and Ser109 of TM3, respectively. SIGNIFICANCE: The results of the present study suggested that candesartan interacts at a higher number of binding sites compared to valsartan whereas losartan has a lower number of binding sites with the amino acid residues of the AT(1) receptor. These findings are consistent with the data of the radioligand-binding studies of the antagonists with the AT(1) receptor.
机译：目的：本研究旨在通过分子建模研究相互作用对选择性血管紧张素II受体拮抗剂与血管紧张素II 1型受体结合的重要性。在这项研究中使用的AT（1）拮抗剂是缬沙坦，坎地沙坦和氯沙坦。主要方法：利用视紫红质光中间体的结构模型，通过同源性建模，构建了AT（1）受体的结构模型。通过分子建模，建议这些药物可能的结合位点位于AT（1）受体的跨膜结构域（TM）3、5和6之间。主要发现：缬沙坦的羧基和四唑环可能分别与AT（1）受体的TM5的Lys199和TM3的Ser109和TM7的Asn295相互作用。在坎地沙坦中，羧基，四唑环和乙氧基可能分别与TM5的Lys199，TM3的Ser109和TM7的Asn295和TM6的Gln257相互作用。在氯沙坦中，四唑环和羟甲基可能分别与TM7的Asn295和TM3的Ser109相互作用。意义：本研究的结果表明，与缬沙坦相比，坎地沙坦的结合位点数量更高，而氯沙坦与AT（1）受体的氨基酸残基的结合位点数量更少。这些发现与具有AT（1）受体的拮抗剂的放射性配体结合研究的数据一致。

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