Juglone derivatives as antitubercular agents: A rationale for the activity profile

被引：24

作者：

Sharma, Smriti ^{[1
]}

Sharma, Brij K. ^{[1
]}

Prabhakar, Yenamandral S. ^{[1
]}

机构：

[1] Cent Drug Res Inst, Med & Proc Chem Div, Lucknow 226001, Uttar Pradesh, India

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2009年 / 44卷 / 07期

关键词：

7-Methyljuglone; Antitubercular activity; QSAR study; Combinatorial protocol in multiple linear regression (CP-MLR); PLS; MODEL (MOlecular DEscriptor Lab) descriptors; MYCOBACTERIUM-TUBERCULOSIS; ANTIMYCOBACTERIAL ACTIVITY; EUCLEA-NATALENSIS; DRUG-RESISTANT; QSAR; INHIBITION; STRAINS;

D O I：

10.1016/j.ejmech.2008.12.015

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The antitubercular activity and cytotoxicity of juglone derivatives were analyzed with the topological and molecular surface features from a web-based server, MODEL (MOlecular DEscriptor Lab). Analysis of the structural features in conjunction with the biological endpoints in Combinatorial Protocol in Multiple Linear Regression led to the identification of seven descriptors for modeling the activity and six descriptors for that of the toxicity of the compounds. Analysis of these descriptors in PLS highlighted their relative significance in modulating the biological response. They suggested that structures with compact molecular arrangement, partial positive surface areas and increased autocorrelation with small lag values may lead to better antitubercular activity. (C) 2008 Elsevier Masson SAS. All rights reserved.

引用

页码：2847 / 2853

页数：7

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