Screening of Prospective Plant Compounds as H1R and CL1R Inhibitors and Its Antiallergic Efficacy through Molecular Docking Approach

Hasan Zulfiqar,Cheng-Yan Wu,Hao Lin,Shu-Guang Han,Muhammad Shareef Masoud,Hui Yang,Balachandran Manavalan

doi:10.1155/2021/6683407

Abstract

Allergens have the ability to enter the body and cause illness. Leukotriene is the widespread allergen which could stimulate mast cells to discharge histamine which causes allergy symptoms. An effective strategy for treating leukotriene-induced allergy is to find the inhibitors of leukotriene or histamine activity from phytochemicals. For this purpose, a library of 8,500 phytochemicals was generated using MOE software. The structures of histamine-1 receptor and cysteinyl leukotriene receptor-1 were predicted by the homology modeling method through the SWISS model. The phytochemicals were docked with predicted structures of histamine-1 and cysteinyl leukotriene receptor-1 in MOE software to determine the binding affinity of the phytochemicals against the targets. Moreover, chemoinformatics properties and ADMET of phytochemicals were assessed to find the drug likeness behavior of compounds. Compound ID 10054216 has the lowest S -score value for H-1 receptor that is -18.9186 kcal/mol which is lower than the value of standard -15.167 kcal/mol. The other compounds 393471, 71448939, 10722577, and 442614 also showed good S -score values than the standard. Moreover, compound ID 11843082 has the lowest S -score value for CL1R that is -15.481 kcal/mol which is lower than the value of standard -12.453 kcal/mol. The other compounds 72284, 5282102, 66559251, and 102506430 also showed good S -score values than the standard. In this research article, we performed molecular docking to find the best inhibitors against H1R and CL1R and their antiallergic efficacy. This in silico knowledge will be helpful in near future for the design of novel, safe, and less costing H-1 receptor and CL1R inhibitors with the aim to improve human life quality.

Highlights

In silico studies and molecular docking procedures are done on compounds to find the binding sites
The structures of compounds that were drawn by using the ChemDraw software [32] showing in Figure 3 were tested against histamine-1 receptor and cysteinyl leukotriene receptor-1 protein in MOE (Molecular Operating Environment) software http:// github.com/Yelp/MOE [27, 33] to identify and predict which
The molecular docking was performed to investigate the interaction between 8,500 chemicals and histamine-1 receptor protein as well as cysteinyl leukotriene receptor-1 protein

Summary

Introduction

On the contrary, inflamed bronchial tubes have narrower opening for air transfer due to the effects of allergens and cause cough and severe type of lung diseases. Binding of different types of leukotriene with cysteinyl leukotriene receptor-1 in lesser extent contributes to mediating different types of allergic reactions but causing different types of side effects [18,19,20]. Cysteinyl leukotrienes endorse allergic soreness by enhancing immune responses and the construction, grip, passage, and survival of inflammatory cells such as eosinophils. They increase the generation of an array of other proinflammatory mediators, for example cytokines, which in turn increase the production of cysteinyl leukotriene receptors.

Materials and Methodologies

Results and Discussion

Conclusion