Pharmacophore based virtual screening, molecular docking and biological evaluation to identify novel PDE5 inhibitors with vasodilatory activity

被引：26

作者：

Mittal, Anupama ^{[1
]}

Paliwal, Sarvesh ^{[1
]}

Sharma, Mukta ^{[1
]}

Singh, Aarti ^{[1
]}

Sharma, Swapnil ^{[1
]}

Yadav, Divya ^{[1
]}

机构：

[1] Banasthali Univ, Dept Pharm, Jaipur 304022, Rajasthan, India

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2014年 / 24卷 / 14期

关键词：

Phosphodiesterase-5; Cyclic guanosine monophosphate; Discovery studio; Hydrogen bond acceptor; Cyclic adenosine monophosphate; IDENTIFICATION; DISCOVERY; PHOSPHODIESTERASES; QSAR;

D O I：

10.1016/j.bmcl.2014.05.004

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Prompted by the role of PDE5 and its closely associated cAMP and cGMP in hypertension, we have attempted to discover novel PDE5 inhibitors through ligand based virtual screening. Rigorously validated model comprising of one HBA, one HY and one RA was used as a query to search the NCI database leading to retrieval of many compounds which were screened on the basis of estimated activity, fit value and Lipinski's violation. Selected compounds were subjected to docking studies which resulted into visualization of potential interaction capabilities of NCI compounds in line to pharmacophoric features. Finally three compounds were subjected to in vitro evaluation using the isolated rat aortic model. The results showed that all three compounds are potent and novel PDE5 inhibitors with vasodilatory activity range from 10(-2) to 10(-5) M. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：3137 / 3141

页数：5

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