In Silico Discovery and Validation of Neuropeptide-Y-Binding Peptides for Sensors

Wearable sensors for human health, performance, and state monitoring, which have a linear response to the binding of biomarkers found in sweat, saliva, or urine, are of current interest for many applications. A critical part of any device is a biological recognition element (BRE) that is able to bind a biomarker at the surface of a sensor with a high affinity and selectivity to produce a measurable signal response. In this study, we discover and compare 12-mer peptides that bind to neuropeptide Y (NPY), a stress and human health biomarker, using independent and complimentary experimental and computational approaches. The affinities of the NPY-binding peptides discovered by both methods are equivalent and below the micromolar level, which makes them suitable for application in sensors. The in silico design protocol for peptide-based BREs is low cost, highly efficient, and simple, suggesting its utility for discovering peptide binders to a variety of biomarker targets.

Publication year: 2019
Authors: Xiao X. 1, Kuang Z. 2, Burke B. J. 2, Chushak Y. 2, Farmer B.L. 2, Mirau P.A 2.*, Naik R.P. 2, Hall C.K.*1

1 – Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, United States
2 – Materials and Manufacturing Directorate and & 711th Human Performance Wing, Air Force Research Laboratory,
Wright-Patterson Air Force Base, Dayton, Ohio 45433, United States

Published in: The Journal of Physical Chemistry B, 2020, Vol. 124, 1, p. 61–68
DOI: 10.1021/acs.jpcb.9b09439


affinity biomarker biosensor in silico modelling peptide wearable sensor


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