In Silico Comparative Exploration of Allergens of Periplaneta americana, Blattella germanica and Phoenix dactylifera for the Diagnosis of Patients Suffering from IgE-Mediated Allergic Respiratory Diseases

Abstract

The burden of allergic illnesses is continuously rising, and patient diagnosis is a significant problem because of how intricately hereditary and environmental variables interact. The past three to four decades have seen an outbreak of allergies in high-income countries. According to reports on the illness, asthma affects around 300 million individuals worldwide. Identifying clinically important allergens for the accurate classification of IgE-mediated allergy respiratory disease diagnosis would be beneficial for implementing standardized allergen-associated therapy. Therefore, the current study includes an in silico analysis to identify potential IgE-mediated allergens in date palms and cockroaches. Such an immunoinformatic approach aids the prioritization of allergens with probable involvement in IgE-mediated allergic respiratory diseases. Immunoglobulin E (IgE) was used for molecular dynamic simulations, antigen–antibody docking analyses, epitope identifications, and characterizations. The potential of these allergens (Per a7, Per a 1.0102, and Bla g 1.0101) in IgE-mediated allergic respiratory diseases was explored through the evaluation of physicochemical characteristics, interaction observations, docking, and molecular dynamics simulations for drug and vaccine development.

Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

“…Blind docking is performed to identify the best possible docking pose [ 21 , 26 ]. By assessing the critical residues in the target proteins, such as the catalytic residues and substrate binding residues, which are crucial for the function and specificity of the considered proteases, the appropriate grid box specified by the search space center and search space size was manually determined for identified hub genes at the individual level [ 27 , 28 ]. With the active site in the middle of the grid box, the docking simulations were performed using the Lamarckian Genetic algorithm (LGA) [ 29 , 30 ].…”

Potential honey bee (Apis mellifera) allergens associated with IgE-mediated allergy- An In-silico study

“…The stabilities of allergens and IgE-Fab interactions were confirmed by subjecting the docked complex to a simulation (molecular dynamics) study (18). The MD simulation was performed using Desmond (MD simulation package from Schrödinger).…”

Allergen sensitization study in Dongying, China: An epidemiological study

“…These conditions typically originate from the body’s immunoglobulin E (IgE) responses to harmless external substances, or allergens, with the specific response depending on the allergen’s point of contact with the body. [1] Diagnostic techniques involve detecting specific IgE (sIgE) antibodies to these allergens either through skin (dermal puncture tests) or by identifying sIgE in blood samples (blood-sIgE assessments). [2] The immunoblot method is a commonly used semiquantitative approach to measure allergen levels.…”