福辛普利类似物的对接研究及其生物活性。

International Journal of Medicinal Chemistry Pub Date : 2014-01-01 Epub Date: 2014-07-06 DOI:10.1155/2014/721834
Jayant Choudary, Suvarna G Kini, Sreedhara Ranganath Pai Karkala, Muhammad Mubeen
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引用次数: 4

摘要

本研究的目的是确定几种新型福辛普利衍生物的血管紧张素- i转换酶抑制活性,这些衍生物被预测具有比现有药物分子更好的ACE抑制活性和更小的副作用。采用分光光度法测定6种不同福辛普利类似物的ACE抑制活性。与其他类似物和福辛普利本身相比,类似物A2显示出最高的活性。借助VLife MDS 3.0软件,采用GRIP批量对接方法对化合物进行对接研究,找出哪一种衍生物与ACE的对接效果更好。对接负得分最高的化合物也表现出良好的ACE抑制活性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Docking studies and biological activity of fosinopril analogs.

Docking studies and biological activity of fosinopril analogs.

Docking studies and biological activity of fosinopril analogs.

Docking studies and biological activity of fosinopril analogs.

The purpose of the present study was to determine the angiotensin-I converting enzyme inhibitory activity of few novel Fosinopril derivatives which were predicted to possess better ACE inhibitory activity and lesser side effects than the existing drug molecule. In vitro study was carried out to determine ACE inhibitory activity of six different Fosinopril analogs by spectrophotometric assay procedure. Analog A2 showed the highest activity compared to other analogs and as well as Fosinopril itself. Docking studies of the compounds were done with the help of VLife MDS 3.0 software using GRIP batch docking method to find out which derivative had a better docking with ACE. The compounds which showed the highest negative score in docking have also exhibited good ACE inhibitory activity.

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期刊介绍: International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis. International Journal of Medicinal Chemistry is a peer-reviewed, Open Access journal that publishes original research articles as well as review articles in all areas of chemistry associated with drug discovery, design, and synthesis.
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