Modeling of Human Neuraminidase-1 and Its Validation by LERE-Correlation Analysis

IF 0.4 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Chem-Bio Informatics Journal Pub Date : 2013-01-01 DOI:10.1273/CBIJ.13.30

Seiji Hitaoka, Y. Shibata, Hiroshi Matoba, A. Kawano, M. Harada, Mustafizur Rahman, D. Tsuji, T. Hirokawa, K. Itoh, Tatsusada Yoshida, H. Chuman

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引用次数: 2

Abstract

Four human neuraminidases (hNEUs1–4) have been identified. Among them, hNEU1 has been studied extensively as a target for sialidosis. It has been desired to understand the biological functions of hNEU1 at the molecular and atomic levels. The three-dimensional structure of hNEU1 is not known at present. In the present work, we constructed a three-dimensional structure of hNEU1 by homology modeling, and then performed correlation analyses between observed and calculated free-energy changes (quantitative structure−activity relationship (QSAR) analyses), coupled with LERE (linear expression by representative energy terms) procedure using the modeled three-dimensional structure in order to confirm the validity of the modeled structure. The atomic coordinates of all atoms in the verified model of hNEU1 are available. The proposed structure of hNEU1 will be useful and helpful for further studies concerning the biological and chemical functions of hNEU1. The present article is one of continuous works derived from the one that won the CBI

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人神经氨酸酶-1的建模及其lele相关性分析验证

已鉴定出四种人类神经氨酸酶(hNEUs1-4)。其中，hNEU1作为唾液中毒的靶点已被广泛研究。人们希望在分子和原子水平上了解hNEU1的生物学功能。hNEU1的三维结构目前尚不清楚。在本工作中，我们通过同源建模构建了hNEU1的三维结构，然后使用模型三维结构进行了观测和计算的自由能变化的相关性分析(定量结构-活性关系(QSAR)分析)，并结合LERE(代表性能量项线性表达)程序来验证模型结构的有效性。得到了hNEU1验证模型中所有原子的原子坐标。该结构对进一步研究hNEU1的生物学和化学功能具有重要意义。这篇文章是由赢得CBI的那篇文章衍生而来的连续作品之一

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来源期刊

Chem-Bio Informatics Journal BIOCHEMISTRY & MOLECULAR BIOLOGY-

CiteScore

0.60

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0.00%

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