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

DOI10.1515/FCA-2020-0033MaRDI QIDQ2209172zbMATH OpenOpenAlexFDO

Authors Luciano Abadias, Gissell Estrada-Rodriguez, Ernesto Estrada

Publication date 28 October 2020

Published in Fractional Calculus \ Applied Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2004.11260

zbMATH Keywords

Caputo derivativeCOVID-19Mittag-Leffler matrix functionsSARS CoV-2 proteasesusceptible-infected model

Mathematics Subject Classification ID

Fractional derivatives and integrals (26A33) Mittag-Leffler functions and generalizations (33E12) Biochemistry, molecular biology (92C40)

Abstract: 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.

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Cited in

(7)

• Modeling nonlocal behavior in epidemics via a reaction-diffusion system incorporating population movement along a network
• The many facets of the Estrada indices of graphs and networks
• Mittag-Leffler functions and their applications in network science
• Fractional diffusion on the human proteome as an alternative to the multi-organ damage of SARS-CoV-2
• Fractional forward Kolmogorov equations in population genetics
• Study on symptomatic and asymptomatic transmissions of COVID-19 including flip bifurcation
• COVID-19 and SARS-CoV-2. Modeling the present, looking at the future

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