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首页> 外文期刊>Bioorganic and Medicinal Chemistry >A simple, yet highly accurate, QSAR model captures the complement inhibitory activity of compstatin.
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A simple, yet highly accurate, QSAR model captures the complement inhibitory activity of compstatin.

机译：一个简单但高度准确的QSAR模型可以捕获坎普他汀的补体抑制活性。

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摘要

Compstatin is a 13-residue cyclic peptide inhibitor of complement activation that was originally identified through phage-mediated presentation of a peptide library to C3b. Recent efforts to improve its activity have led to a rich dataset of complement analogs, with the most active analog being approximately 260 times more active than the parent compstatin. In the present work, a highly transparent quantitative structure-activity relationship model (Radj2=0.89) with four parameters is presented that captures important physico-chemical and geometrical properties of the analog molecules with regard to activity. The number of aromatic bonds and hydrophobicity of the fourth residue of compstatin correlated strongly with activity. Also important were the hydrophobic patch size near the disulfide bond and the solvent-accessible surface area occupied by nitrogen atoms of basic amino acid residues.
机译：坎普他汀是补体激活的13个残基的环状肽抑制剂，最初是通过噬菌体介导的肽库呈递给C3b来鉴定的。最近为改善其活性所做的努力已形成了丰富的补体类似物数据集，其中最活跃的类似物的活性约为母体坎普他汀的260倍。在本工作中，提出了具有四个参数的高度透明的定量构效关系模型（Radj2 = 0.89），该模型捕获了有关活性的模拟分子的重要理化和几何性质。坎普他汀第四残基的芳族键数和疏水性与活性密切相关。同样重要的是二硫键附近的疏水斑块大小以及碱性氨基酸残基的氮原子所占据的溶剂可及表面积。

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