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

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...

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Autores principales: Bandaru, Srinivas, Marri, Vijaya Kumar, Kasera, Priyadarshani, Kovuri, Purnima, Girdhar, Amandeep, Mittal, Deepti Raj, Ikram, Sabeen, GV, Ravi, Nayarisseri, Anuraj
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4248348/
https://www.ncbi.nlm.nih.gov/pubmed/25489175
http://dx.doi.org/10.6026/97320630010652
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author Bandaru, Srinivas
Marri, Vijaya Kumar
Kasera, Priyadarshani
Kovuri, Purnima
Girdhar, Amandeep
Mittal, Deepti Raj
Ikram, Sabeen
GV, Ravi
Nayarisseri, Anuraj
author_facet Bandaru, Srinivas
Marri, Vijaya Kumar
Kasera, Priyadarshani
Kovuri, Purnima
Girdhar, Amandeep
Mittal, Deepti Raj
Ikram, Sabeen
GV, Ravi
Nayarisseri, Anuraj
author_sort Bandaru, Srinivas
collection PubMed
description 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.
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spelling pubmed-42483482014-12-08 Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist Bandaru, Srinivas Marri, Vijaya Kumar Kasera, Priyadarshani Kovuri, Purnima Girdhar, Amandeep Mittal, Deepti Raj Ikram, Sabeen GV, Ravi Nayarisseri, Anuraj Bioinformation Hypothesis 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. Biomedical Informatics 2014-10-30 /pmc/articles/PMC4248348/ /pubmed/25489175 http://dx.doi.org/10.6026/97320630010652 Text en © 2014 Biomedical Informatics This is an open-access article, which permits unrestricted use, distribution, and reproduction in any medium, for non-commercial purposes, provided the original author and source are credited.
spellingShingle Hypothesis
Bandaru, Srinivas
Marri, Vijaya Kumar
Kasera, Priyadarshani
Kovuri, Purnima
Girdhar, Amandeep
Mittal, Deepti Raj
Ikram, Sabeen
GV, Ravi
Nayarisseri, Anuraj
Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title_full Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title_fullStr Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title_full_unstemmed Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title_short Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
title_sort structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
topic Hypothesis
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4248348/
https://www.ncbi.nlm.nih.gov/pubmed/25489175
http://dx.doi.org/10.6026/97320630010652
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