Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist

被引：25

作者：

Bandaru, Srinivas ^{[1
,2
]}

Marri, Vijaya Kumar ^{[3
,4
]}

Kasera, Priyadarshani ^{[5
]}

Kovuri, Purnima ^{[1
,2
]}

Girdhar, Amandeep ^{[7
]}

Mittal, Deepti Raj ^{[6
]}

Ikram, Sabeen ^{[7
]}

Ravi, G., V ^{[7
]}

Nayarisseri, Anuraj ^{[7
]}

机构：

[1] Osmania Univ, Inst Genet, Hyderabad 500016, Telangana, India

[2] Osmania Univ, Hosp Genet Dis, Hyderabad 500016, Telangana, India

[3] Govt Gen & Chest Hosp, Gandhi Med Coll, Hyderabad 500038, Telangana, India

[4] Osmania Med Coll & Hosp, Hyderabad 500038, Telangana, India

[5] Devi Ahilya Vishwavidyalaya, Sch Comp Sci & IT, Indore 452001, Madhya Pradesh, India

[6] Saarland Univ, Ctr Bioinformat, D-66123 Saarbrucken, Germany

[7] In Silico Res Lab, Eminent Biosci, Indore 452010, Madhya Pradesh, India

来源：

BIOINFORMATION | 2014年 / 10卷 / 10期

关键词：

Leukotriene antagonists; Virtual screening; Molecular docking; Pharmacophoric identification;

D O I：

10.6026/97320630010652

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Montelukast and Zafirlukast are known leukotriene receptor antagonists prescribed in asthma treatment. However, these fall short as mono therapy and are frequently used in combination with inhaled glucocorticosteroids with or without long acting beta 2 agonists. Therefore, it is of interest to apply ligand and structure based virtual screening strategies to identify compounds akin to lead compounds Montelukast and Zafirlukast. Hence, compounds with structures having 95% similarity to these compounds were retrieved from NCBI's PubChem database. Compounds similar to lead were grouped and docked at the antagonist binding site of cysteinyl leukotriene receptor 1. This exercise identified compounds UNII 70RV86E50Q (Pub Cid 71587778) and Sure CN 9587085 (Pub Cid 19793614) with higher predicted binding compared to Montelukast and Zafirlukast. It is shown that the compound Sure CN 9587085 showed appreciable ligand receptor interaction compared to UNII 70RV86E50Q. Thus, the compound Sure CN 9587085 is selected as a potent antagonist to cysteinyl leukotriene receptor 1 for further consideration in vitro and in vivo validation.

引用

页码：652 / 657

页数：6

共 32 条

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