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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...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Biomedical Informatics
2014
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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. |
format | Online Article Text |
id | pubmed-4248348 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Biomedical Informatics |
record_format | MEDLINE/PubMed |
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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