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

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Title	Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist
Authors	Srinivas Bandaru¹, Vijaya Kumar Marri², Priyadarshani Kasera³, Purnima Kovuri¹, Amandeep Girdhar⁵, Deepti Raj Mittal⁴, Sabeen Ikram⁵, Ravi GV⁵ & Anuraj Nayarisseri⁵*
Affiliation	¹Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad–500 016, India; ²Government General and Chest Hospital, Gandhi Medical College and Osmania Medical College, Hyderabad - 500 038, India; ³School of Computer Science and IT, Devi Ahilya Vishwavidyalaya, Khandwa Road, Indore - 452001, India; ⁴Center for Bioinformatics, Saarland University, Saarbrucken - 66123, Germany; ⁵In silico Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452 010, India
Email	anuraj@eminentbio.com; *Corresponding author
Article Type	Hypothesis
Date	Received October 07, 2014; Accepted October 14, 2014; Published October 30, 2014
Abstract	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.
Keywords	Leukotriene antagonists, Virtual screening, Molecular docking, Pharmacophoric identification.
Citation	Bandaru et al. Bioinformation 10(10): 652-657 (2014)
Edited by	P Kangueane
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.