Investigation on QSAR and binding mode of a new class of human rhinovirus-14 inhibitors by CoMFA and docking experiments

被引：8

作者：

Artico, M

Botta, M

Corelli, F

Mai, A

Massa, S

Ragno, R

机构：

[1] UNIV ROMA LA SAPIENZA,DIPARTIMENTO STUDI FARMACEUT,I-00185 ROME,ITALY

[2] UNIV SIENA,CTR INTERDIPARTIMENTALE STUDIO STRUTTURALE SISTEM,I-53100 SIENA,ITALY

来源：

BIOORGANIC & MEDICINAL CHEMISTRY | 1996年 / 4卷 / 10期

关键词：

D O I：

10.1016/0968-0896(96)00184-8

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A 3-D QSAR study has been carried out on a new class of potent and selective human rhinovirus-14 (HRV-14) inhibitors. In particular, the CoMFA (comparative molecular field analysis) technique has been applied to develop a model able to explain and predict the anti-HRV-14 activity of a class of compounds 4 and potentially helpful to design new and more potent antirhinovirus agents. Docking experiments have also been performed with the aim of elucidating the possible binding mode of these inhibitors. These two approaches are combined to highlight a single, highly favoured mode of interaction of the compounds with the viral capsid proteins. Copyright (C) 1996 Elsevier Science Ltd

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页码：1715 / 1724

页数：10

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