Three-dimensional models of antigens with serodiagnostic potential for leprosy:An in silico study  

作　　者：Bianca Luiza Melo de Assis Rafaela Viana Vieira Ian Theodoro Rudenco Gomes Palma Matheus Bertolini Coutinho Juliana de Moura Gabrielle Caroline Peiter Kádima Nayara Teixeira 

机构地区：[1]Campus Toledo,Universidade Federal do Paraná,Toledo 85.919-899,Paraná,Brazil [2]Departamento de Patologia Básica,Universidade Federal do Paraná-Setor de Ciências Biológicas,Curitiba 81.531-980,Paraná,Brazil [3]Programa Multicêntrico de Pós-graduação em Bioquímica e Biologia Molecular-Setor Palotina,Universidade Federal do Paraná,Palotina 85.950-000,Paraná,Brazil

出　　处：《World Journal of Clinical Infectious Diseases》2023年第1期1-10,共10页世界临床传染病学杂志

摘　　要：BACKGROUND Leprosy is a disease caused by Mycobacterium leprae(M.leprae),an intracellular pathogen that has tropism and affects skin and nervous system cells.The disease has two forms of presentation:Paucibacillary and multibacillary,with different clinical and immunological manifestations.Unlike what occurs in the multibacillary form,the diagnostic tests for the paucibacillary form are nonspecific and not very sensitive,allowing the existence of infected individuals without treatment,which contributes to the spread of the pathogen in the population.To mitigate this contamination,more sensitive diagnostic tests capable of detecting paucibacillary patients are needed.AIM To predict the three-dimensional structure models of M.leprae antigens with serodiagnostic potential for leprosy.METHODS In this in silico study,satisfactory templates were selected in the Protein Data Bank(PDB)using Basic Local Alignment Search Tool to predict the structural templates of ML2038,ML0286,ML0050,and 85B antigens by comparative modeling.The templates were selected according to general criteria such as sequence identity,coverage,X-ray resolution,Global Model Quality Estimate value and phylogenetic relationship;Clustal X 2.1 software was used in this analysis.Molecular modeling was completed using the software Modeller 9v13.Visualization of the models was made using ViewerLite 4.2 and PyMol software,and analysis of the quality of the predicted models was performed using the QMEAN score and Z-score.Finally,the three-dimensional moels were validated using the MolProbity and Verify 3D platforms.RESULTS The three-dimensional structure models of ML2038,ML0286,ML0050,and 85B antigens of M.leprae were predicted using the templates PDB:3UOI(90.51%identity),PDB:3EKL(87.46%identity),PDB:3FAV(40.00%identity),and PDB:1F0N(85.21%identity),respectively.The QMEAN and Z-score values indicated the good quality of the structure models.These data refer to the monomeric units of antigens,since some of these antigens have quaternary structure.The validation

关 键 词：ANTIGENS Leprosy diagnosis Mycobacterium leprae Molecular modelling Serological test In silico study 

分 类 号：R75[医药卫生—皮肤病学与性病学]