In PR – PI heteroatom. PIs, protease inhibitors; aa, amino acid
In PR – PI heteroatom. PIs, protease inhibitors; aa, amino acid; PR, protease; APV, amprenavir; ATV, atazanavir; DRV, darunavir; IDV, indinavir; LPV, lopinavir; RTV, ritonavir; SQV, saquinavir; TPV, tipranavir.Page 14 ofMata-Mungu et al. BMC Bioinformatics 2014, 15:72 http://www.biomedcentral.com/1471-2105/15/Page 15 ofasymptomatic (n = 2, 8.5 ), symptomatic (n = 6, 25 ), AIDS (n = 12, 50 ), and of unknown clinical category (n = 4, 16.5 ).Acknowledgements The study was funded in part by the Instituto Mexicano del Seguro Social, Grant Number FIS/IMSS/G09/752. The authors wish to thank Ms. Luz SegoviaSantos for her editorial services and to Greg Davies for his English revision services. Author details 1 Doctorado en Farmacolog , Departamento de Fisiolog , Centro Universitario de Ciencias de la Salud, Universidad de Guadalajara, Guadalajara 44340, M ico. 2Laboratorio de Inmunodeficiencias y Retrovirus Humanos, Centro de Investigaci Biom ica de Occidente, CMNO, IMSS, Guadalajara 44340, M ico. 3Unidad de Investigaci Cardiovascular, Departamento de Fisiolog , Centro Universitario de Ciencias de la Salud, Universidad de Guadalajara, Guadalajara 44340, M ico. 4Divisi de Excelencia Cl ica, Coordinaci M ica de Unidades de Alta Especialidad, Unidad de Atenci M ica, IMSS, M ico, D.F 06700, M ico. 5UMAE, Hospital de Especialidades, CMNO, IMSS, Guadalajara 44340, M ico. 6Departamento de Producci Agr ola, Centro Universitario de Ciencias Biol icas y Agropecuarias, Universidad de Guadalajara, Zapopan 45110, M ico. 7Departamento de Cl icas M icas, Centro Universitario de Ciencias de la Salud, Universidad de Guadalajara, Guadalajara 44340, M ico. 8Departamento de Farmacobiolog , CUCEI, Universidad de Guadalajara, Guadalajara 44430, M ico. Received: 27 June 2012 Accepted: 5 March 2014 Published: 15 MarchConclusions The use of bioinformatics to identify potential Thonzonium (bromide) cancer mutations that confer resistance to antiretroviral drugs allows researchers to develop realistic three-dimensional models that illustrate the atomic interactions between an enzyme and its substrate. In silico, the structural correlation of natural polymorphisms and unusual mutations of drug resistance codons, allows the identification of HIV-1 variants resistant to PIs. The D29V mutation increases the probability of resistance to PIs as it generates unstable complexes at the HIV-1 protease active site. The prevalence PubMed ID:https://www.ncbi.nlm.nih.gov/pubmed/25957400 of this mutation in different populations should be further studied, and parallel crystallographic studies are required to confirm our in silico findings. Among mutant PRs-PIs complexes evaluated, TPV and LPV had free energies of binding greater than those obtained with wild-type PRs. Furthermore, the presence of a high rate of L63P, I93L, V77I and I62V polymorphisms among the Mexican population is similar to that observed in patients that underwent antiretroviral treatments in other American and western European countries. These data reinforced the knowledge regarding the molecular epidemiology of the HIV-1 subtype B in Mexico through the presence of HIV polymorphisms. Endnote The Contents of this publication are the authors responsibility and do not necessarily represent the official views of the Instituto Mexicano del Seguro Social. Additional fileAdditional file PubMed ID:https://www.ncbi.nlm.nih.gov/pubmed/26437915 1: Table S1. Identity value, expected value and QMEAN analyses of mutant proteases models tested to estimate the quality of the predicted structure.Abbreviations FDA: USA Food and Drug Administration; HAART: Highly.
