title: Structure based virtual screening of ligands to identify cysteinyl leukotriene receptor 1 antagonist.
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.
authors.affiliation: Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad-500 016, India.
authors.forename: Srinivas
authors.initials: S
authors.lastname: Bandaru
authors.affiliation: Government General and Chest Hospital, Gandhi Medical College and Osmania Medical College, Hyderabad - 500 038, India.
authors.forename: Vijaya Kumar
authors.initials: VK
authors.lastname: Marri
authors.affiliation: School of Computer Science and IT, Devi Ahilya Vishwavidyalaya, Khandwa Road, Indore - 452001, India.
authors.forename: Priyadarshani
authors.initials: P
authors.lastname: Kasera
authors.affiliation: Institute of Genetics and Hospital for Genetic Diseases, Osmania University, Hyderabad-500 016, India.
authors.forename: Purnima
authors.initials: P
authors.lastname: Kovuri
authors.affiliation: In silico Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452 010, India.
authors.forename: Amandeep
authors.initials: A
authors.lastname: Girdhar
authors.affiliation: Center for Bioinformatics, Saarland University, Saarbrucken - 66123, Germany.
authors.forename: Deepti Raj
authors.initials: DR
authors.lastname: Mittal
authors.affiliation: In silico Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452 010, India.
authors.forename: Sabeen
authors.initials: S
authors.lastname: Ikram
authors.affiliation: In silico Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452 010, India.
authors.forename: Ravi
authors.initials: R
authors.lastname: Gv
authors.affiliation: In silico Research Laboratory, Eminent Biosciences, Vijaynagar, Indore - 452 010, India.
authors.forename: Anuraj
authors.initials: A
authors.lastname: Nayarisseri
keywords: Leukotriene antagonists; Molecular docking; Pharmacophoric identification; Virtual screening