An in silico design method of a peptide bioreceptor for cortisol using molecular modelling techniques.

ABSTRACT: Cortisol is established as a reliable biomarker for stress prompting intensified research in developing wearable sensors to detect it via eccrine sweat. Since cortisol is present in sweat in trace quantities, typically 8-140 ng/mL, developing such biosensors necessitates the design of bioreceptors with appropriate sensitivity and selectivity. In this work, we present a systematic biomimetic methodology and a semi-automated high-throughput screening tool which enables rapid selection of bioreceptors as compared to ab initio design of peptides via computational peptidology. Candidate proteins from databases are selected via molecular docking and ranked according to their binding affinities by conducting automated AutoDock Vina scoring simulations. These candidate proteins are then validated

SUBMITTER: Deshpande P 

PROVIDER: S-EPMC11436820 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature