Efficacy Screening of Prospective Anti-allergic Drug Candidates: An In silico Study

Abstract

Background: Due to the rapid rise of allergies, anti-allergy medications are commonly utilised to reduce inflammation; however, allergen-specific inhibitors may also be utilised. Objective: Our in silico study is aimed to find out a promising anti-allergic compound that can act against a wide range of allergens. Methods: The inhibitory efficacies of potential anti-allergic compounds were investigated by ADMET studies and were followed by high throughput molecular docking. Binding energy was calculated by AUTODOCK, which led to the identification of binding sites between the allergens and anti-allergic compounds. Each of the five anti-allergic compounds interacted with allergens at various levels. The docked poses showing significant binding energy were subjected to molecular docking simulation. Results: Marrubiin exhibits higher binding affinities to the catalytic pocket against allergens from chicken, European white birch plant, bacteria, fungus, and numerous food allergens. Conclusions: We propose Marrubiin, which appears to be a promising anti-allergic candidate and anti-inflammatory agent against a wide spectrum of allergens. The future directions of this research are to analyze the effects of anti-allergic mechanisms in vivo.