In silico investigation for drug-like pharmacophores against food allergen profilins

Q3 Medicine Allergo Journal International Pub Date : 2022-07-18 DOI:10.1007/s40629-022-00222-9

Bhupender Singh, Sadaf Jan, Atul Kumar Upadhyay, Neeta Raj Sharma

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引用次数: 1

Abstract

Purpose

The food allergen protein profilin is responsible for oral epithelial remodelling and hypersensitive reactions in atopic individuals. Profilins are regarded as panallergens due to their IgE cross-reactivity.

Methods

The present study reports a bioinformatic pipeline including multiple sequence alignment, homology modelling, molecular dynamic simulation, virtual screening and bioavailability profiling techniques for pharmacophore screening against food allergen profilins to combat associated complications.

Results

Tertiary structure prediction of food allergen profilins from apple, pineapple, wheat and soybean revealed their structural-level conservation accounting for their IgE cross-reactivity, and molecular dynamics for 10 ns affirmed the fitness of modelled profilin structures. By virtue of virtual screening, we have identified the best pharmacophores against food allergen profilins from apple, pineapple, wheat and soybean, exhibiting a binding energy efficiency of −8.0, −7.2, −7.5 and −10.0 kcal/mol, respectively. Lastly, the bioavailability profiles of these identified pharmacophores designate their suitability to act as orally bioavailable compounds.

Conclusion

This information regarding binding affinity and stability of the identified pharmacophores against food allergen profilins designates them as lead molecules for in vitro studies.

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抗食物过敏原谱的药物类药效团的计算机研究

目的食物过敏原蛋白谱蛋白参与特应性个体的口腔上皮重塑和过敏反应。由于其IgE交叉反应性，Profilins被认为是泛致敏原。方法本研究报告了一种生物信息学管道，包括多序列比对、同源性建模、分子动力学模拟、虚拟筛选和生物利用度分析技术，用于针对食物过敏原Profilins的药效团筛选，以对抗相关并发症。结果苹果、菠萝、小麦和大豆的食物过敏原轮廓蛋白的三级结构预测揭示了其IgE交叉反应的结构水平保守性，以及10 ns肯定了模型profilin结构的适用性。通过虚拟筛选，我们已经确定了针对苹果、菠萝、小麦和大豆中食物过敏原轮廓蛋白的最佳药效团，其结合能效率分别为−8.0、−7.2、−7.5和−10.0 kcal/mol。最后，这些已鉴定的药效团的生物利用度特征表明它们适合作为口服生物利用度化合物。结论这些关于已鉴定的药效团对食物过敏原轮廓蛋白的结合亲和力和稳定性的信息表明，它们是体外研究的先导分子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Allergo Journal International Medicine-Immunology and Allergy

CiteScore

4.60

自引率

0.00%

发文量

期刊介绍： Allergo Journal International is the official Journal of the German Society for Applied Allergology (AeDA) and the Austrian Society for Allergology and Immunology (ÖGAI). The journal is a forum for the communication and exchange of ideas concerning the various aspects of allergy (including related fields such as clinical immunology and environmental medicine) and promotes German allergy research in an international context. The aim of Allergo Journal International is to provide state of the art information for all medical and scientific disciplines that deal with allergic, immunological and environmental diseases. Allergo Journal International publishes original articles, reviews, short communications, case reports, and letters to the editor. The articles cover topics such as allergic, immunological and environmental diseases, the latest developments in diagnosis and therapy as well as current research work concerning antigens and allergens and aspects related to occupational and environmental medicine. In addition, it publishes clinical guidelines and position papers approved by expert panels of the German, Austrian and Swiss Allergy Societies. All submissions are reviewed in single-blind fashion by at least two reviewers. Originally, the journal started as a German journal called Allergo Journal back in 1992. Throughout the years, English articles amounted to a considerable portion in Allergo Journal. This was one of the reasons to extract the scientific content and publish it in a separate journal. Hence, Allergo Journal International was born and now is the international continuation of the original German journal. Nowadays, all original content is published in Allergo Journal International first. Later, selected manuscripts will be translated and published in German and included in Allergo Journal.