{"title":"抗食物过敏原谱的药物类药效团的计算机研究","authors":"Bhupender Singh, Sadaf Jan, Atul Kumar Upadhyay, Neeta Raj Sharma","doi":"10.1007/s40629-022-00222-9","DOIUrl":null,"url":null,"abstract":"<div><h3>Purpose</h3><p>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.</p><h3>Methods</h3><p>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.</p><h3>Results</h3><p>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.</p><h3>Conclusion</h3><p>This information regarding binding affinity and stability of the identified pharmacophores against food allergen profilins designates them as lead molecules for in vitro studies.</p></div>","PeriodicalId":37457,"journal":{"name":"Allergo Journal International","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s40629-022-00222-9.pdf","citationCount":"1","resultStr":"{\"title\":\"In silico investigation for drug-like pharmacophores against food allergen profilins\",\"authors\":\"Bhupender Singh, Sadaf Jan, Atul Kumar Upadhyay, Neeta Raj Sharma\",\"doi\":\"10.1007/s40629-022-00222-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Purpose</h3><p>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.</p><h3>Methods</h3><p>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.</p><h3>Results</h3><p>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.</p><h3>Conclusion</h3><p>This information regarding binding affinity and stability of the identified pharmacophores against food allergen profilins designates them as lead molecules for in vitro studies.</p></div>\",\"PeriodicalId\":37457,\"journal\":{\"name\":\"Allergo Journal International\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-07-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://link.springer.com/content/pdf/10.1007/s40629-022-00222-9.pdf\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Allergo Journal International\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s40629-022-00222-9\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Medicine\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Allergo Journal International","FirstCategoryId":"1085","ListUrlMain":"https://link.springer.com/article/10.1007/s40629-022-00222-9","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Medicine","Score":null,"Total":0}
In silico investigation for drug-like pharmacophores against food allergen profilins
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.
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.
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