Pandit Mansi, Narayanasamy Nandita, Latha N
Bioinformatics Infrastructure Facility, Sri Venkateswara College (University of Delhi), Benito Juarez Road, Dhaula Kuan, New Delhi, 110021 India.
Department of Biochemistry, Sri Venkateswara College (University of Delhi), Benito Juarez Road, Dhaula Kuan, New Delhi, 110021 India.
In Silico Pharmacol. 2025 Jan 11;13(1):14. doi: 10.1007/s40203-024-00303-3. eCollection 2025.
Bet v 1, the European White Birch tree pollen allergen is responsible for a number of allergic responses in humans such as rhinitis, asthma and oral allergy syndrome. The allergen belongs to pathogenesis-related (PR) class 10 protein superfamily and exists in several naturally occurring isoforms. Limited structural information on Bet v 1 isoallergens and variants prompted us to carry out their in silico structural characterization. In this study, three-dimensional structures of Bet v 1 isoallergens were predicted followed by allergen-antibody docking with Bet v 1- specific human IgE. Further, molecular dynamics simulations were performed for the allergen-antibody complexes. In addition, in silico mutagenesis was carried out for the design of a hypoallergenic variant of Bet v 1. Our study aimed to elucidate the differential ability of Bet v 1 isoallergens in eliciting allergic responses based on structural features and also identified a potential hypoallergen allowing us to propose it as a promising candidate for treating birch pollen-induced allergy.
The online version contains supplementary material available at 10.1007/s40203-024-00303-3.
欧洲白桦树花粉过敏原Bet v 1会引发人类的多种过敏反应，如鼻炎、哮喘和口腔过敏综合征。该过敏原属于病程相关（PR）10类蛋白超家族，存在多种天然存在的异构体。关于Bet v 1同种过敏原和变体的结构信息有限，促使我们对其进行计算机结构表征。在本研究中，预测了Bet v 1同种过敏原的三维结构，随后将过敏原与Bet v 1特异性人IgE进行抗体对接。此外，对过敏原-抗体复合物进行了分子动力学模拟。此外，还进行了计算机诱变，以设计一种低过敏原性的Bet v 1变体。我们的研究旨在根据结构特征阐明Bet v 1同种过敏原引发过敏反应的差异能力，并确定一种潜在的低过敏原，使我们能够将其作为治疗桦树花粉诱导过敏的有前景的候选物提出。
在线版本包含可在10.1007/s40203-024-00303-3获取的补充材料。
