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基于酒石酸盐的新型类似物肿瘤坏死因子-α转化酶抑制活性建模中的分子描述符

Molecular Descriptors in Modelling the Tumour Necrosis Factor-α Converting Enzyme Inhibition Activity of Novel Tartrate-Based Analogues.

作者信息

Singh P

机构信息

Department of Chemistry, S. K. Government Post Graduate College, Sikar-332 001, India.

出版信息

Indian J Pharm Sci. 2013 Jan;75(1):36-44. doi: 10.4103/0250-474X.113539.

DOI:10.4103/0250-474X.113539
PMID:23901159
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3719148/
Abstract

The tumour necrosis factor-α converting enzyme inhibition activity of a series comprising of novel tartrate-based analogues has been quantitatively analysed in terms of molecular descriptors. The statistically validated quantitative structure-activity relationship models provided rationales to explain the inhibition activity of these congeners. The descriptors identified through combinatorial protocol in multiple linear regression analysis have highlighted the role of Moran autocorrelation of lag 7, weighted by atomic van der Waals volume, presence of both prime and nonprime amide carbonyl oxygen in the tartrate moiety and occurrence of five membered ring bearing substituents at varying sites. A few potential novel tartrate-based analogues have been suggested for further investigation.

摘要

已根据分子描述符对一系列新型酒石酸盐基类似物的肿瘤坏死因子-α转化酶抑制活性进行了定量分析。经过统计验证的定量构效关系模型为解释这些同系物的抑制活性提供了理论依据。通过多元线性回归分析中的组合协议确定的描述符突出了滞后7的莫兰自相关的作用，该自相关由原子范德华体积加权，酒石酸部分中伯酰胺羰基氧和非伯酰胺羰基氧的存在以及五元环在不同位置带有取代基的情况。已提出了一些潜在的新型酒石酸盐基类似物以供进一步研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/13e04767d085/IJPhS-75-36-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/bdbb887e7d4f/IJPhS-75-36-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/3b18437f7c3b/IJPhS-75-36-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/e1d39a300aa2/IJPhS-75-36-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/13e04767d085/IJPhS-75-36-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/bdbb887e7d4f/IJPhS-75-36-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/3b18437f7c3b/IJPhS-75-36-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/e1d39a300aa2/IJPhS-75-36-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f3dc/3719148/13e04767d085/IJPhS-75-36-g009.jpg

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