130785 20240202150202.0 doi 10.1515/fca-2020-0033 sideral 118940 ART-2020-118940 eng Abadias, L Universidad de Zaragoza (orcid)0000-0003-2453-7841 Fractional-order susceptible-infected model: definition and applications to the study of covid-19 main protease 2020 Access copy available to the general public Unrestricted We propose a model for the transmission of perturbations across the amino acids of a protein represented as an interaction network. The dynamics consists of a Susceptible-Infected (SI) model based on the Caputo fractional-order derivative. We find an upper bound to the analytical solution of this model which represents the worse-case scenario on the propagation of perturbations across a protein residue network. This upper bound is expressed in terms of Mittag-Leffler functions of the adjacency matrix of the network of inter-amino acids interactions. We then apply this model to the analysis of the propagation of perturbations produced by inhibitors of the main protease of SARS CoV-2. We find that the perturbations produced by strong inhibitors of the protease are propagated far away from the binding site, confirming the long-range nature of intra-protein communication. On the contrary, the weakest inhibitors only transmit their perturbations across a close environment around the binding site. These findings may help to the design of drug candidates against this new coronavirus. info:eu-repo/grantAgreement/ES/DGA/E26-17R info:eu-repo/grantAgreement/ES/MCYTS-MTM2016-77710-P info:eu-repo/semantics/openAccess by-nc-nd http://creativecommons.org/licenses/by-nc-nd/3.0/es/ 3.126 2020 MATHEMATICS 10 / 330 = 0.03 2020 Q1 T1 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS 27 / 108 = 0.25 2020 Q1 T1 MATHEMATICS, APPLIED 22 / 265 = 0.083 2020 Q1 T1 1.397 2020 Applied Mathematics 2020 Q1 Analysis 2020 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion Estrada-Rodriguez, G Estrada, E (orcid)0000-0002-3066-7418 2006 015 Universidad de Zaragoza Dpto. Matemáticas Área Análisis Matemático 23, 3 (2020), 635-655 Fract. Calc. Appl. Anal. Fractional Calculus and Applied Analysis 1311-0454 272390 http://zaguan.unizar.es/record/130785/files/texto_completo.pdf Postprint 1393853 http://zaguan.unizar.es/record/130785/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:130785 articulos driver 2024-02-02-14:58:04 ARTICLE