RESUMEN
Extensive research shows that there is a close correlation between a disease diagnostic and the patient's exhale breath gas composition. It has been demonstrated, for example, that patients with a diabetes diagnosis have a certain level of acetone fume in their exhale breath. Actually, symptoms from many other diseases could be easily diagnosed if appropriate and reliable gas sensing technologies are available. The COVID-19 pandemic has created demand for a cheap and quick screening tool for the disease, where breath biomarker screening could be a very promising approach. It has been shown that COVID-19 patients potentially present a simultaneous increase in ethanal (acetaldehyde) and acetone in their exhale breath. In this paper, we explore two different sensing approaches to detect ethanal/acetone, namely by colorimetric markers, which could for example be integrated into facemasks, and by a breathalyzer containing a functionalized quartz crystal microbalance. Both approaches can successfully detect the presence of a biomarker gas on a person's breath and this could potentially revolutionize the future of healthcare in terms of non-invasive and early-stage detection of various diseases.
RESUMEN
The prevalence of respiratory illness caused by the novel SARS-CoV-2 virus associated with multiple organ failures is spreading rapidly because of its contagious human-to-human transmission and inadequate globalhealth care systems. Pharmaceutical repurposing, an effective drug development technique using existing drugs, could shorten development time and reduce costs compared to those of de novo drug discovery. We carried out virtual screening of antiviral compounds targeting the spike glycoprotein (S), main protease (Mpro), and the SARS-CoV-2 receptor binding domain (RBD)-angiotensin-converting enzyme 2 (ACE2) complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed enhanced binding affinity to all the targets. Furthermore, the postfusion conformation of the trimeric S protein RBD with ACE2 revealed conformational changes associated with PC786 drug binding. Exploiting immunoinformatics to identify T cell and B cell epitopes could guide future experimental studies with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability.
Asunto(s)
Antivirales/farmacología , Betacoronavirus/inmunología , Infecciones por Coronavirus/prevención & control , Cisteína Endopeptidasas/química , Diseño de Fármacos , Pandemias/prevención & control , Peptidil-Dipeptidasa A/química , Neumonía Viral/prevención & control , Glicoproteína de la Espiga del Coronavirus/química , Proteínas no Estructurales Virales/química , Enzima Convertidora de Angiotensina 2 , Benzamidas , Benzazepinas , Betacoronavirus/efectos de los fármacos , Betacoronavirus/metabolismo , Sitios de Unión , COVID-19 , Proteasas 3C de Coronavirus , Infecciones por Coronavirus/inmunología , Infecciones por Coronavirus/virología , Cisteína Endopeptidasas/inmunología , Cisteína Endopeptidasas/metabolismo , Evaluación Preclínica de Medicamentos , Epítopos de Linfocito B/efectos de los fármacos , Epítopos de Linfocito B/inmunología , Epítopos de Linfocito T/efectos de los fármacos , Epítopos de Linfocito T/inmunología , Humanos , Simulación del Acoplamiento Molecular , Peptidil-Dipeptidasa A/inmunología , Peptidil-Dipeptidasa A/metabolismo , Neumonía Viral/inmunología , Neumonía Viral/virología , Unión Proteica , Conformación Proteica , Dominios Proteicos , Dominios y Motivos de Interacción de Proteínas , SARS-CoV-2 , Glicoproteína de la Espiga del Coronavirus/inmunología , Glicoproteína de la Espiga del Coronavirus/metabolismo , Compuestos de Espiro/farmacología , Proteínas no Estructurales Virales/inmunología , Proteínas no Estructurales Virales/metabolismoRESUMEN
The article offers information about the structure-based drug designing and immunoinformatics approach for SARS-CoV-2. It discusses the prevalence of respiratory illness caused by the novel SARS-CoV-2 virus associated with multiple organ failures is spreading rapidly because of its contagious human-to-human transmission and inadequate global health care systems.