Fractional-order susceptible-infected model: definition and applications to the study of covid-19 main protease

Abadias, L (Universidad de Zaragoza) ; Estrada-Rodriguez, G ; Estrada, E

Resumen: 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.

Idioma: Inglés

DOI: 10.1515/fca-2020-0033

Año: 2020

Publicado en: Fractional Calculus and Applied Analysis 23, 3 (2020), 635-655
ISSN: 1311-0454

Factor impacto JCR: 3.126 (2020)

Categ. JCR: MATHEMATICS rank: 10 / 330 = 0.03 (2020) - Q1 - T1
Categ. JCR: MATHEMATICS, INTERDISCIPLINARY APPLICATIONS rank: 27 / 108 = 0.25 (2020) - Q1 - T1
Categ. JCR: MATHEMATICS, APPLIED rank: 22 / 265 = 0.083 (2020) - Q1 - T1

Factor impacto SCIMAGO: 1.397 - Applied Mathematics (Q1) - Analysis (Q1)

Financiación: info:eu-repo/grantAgreement/ES/DGA/E26-17R
Financiación: info:eu-repo/grantAgreement/ES/MCYTS-MTM2016-77710-P

Tipo y forma: Article (PostPrint)

Área (Departamento): Área Análisis Matemático (Dpto. Matemáticas)