Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor

Z. H. Zheng ,Y. K. Liu ,Y. Pei ,J. Zhang ,Z. W. Wang ,H. Y. Wei ,Z. G. Wu ,J. W. Li

doi:10.15251/JOBM.2023.153.103

Z. H. Zheng

Y. K. Liu

Y. Pei

J. Zhang

Z. W. Wang

H. Y. Wei

Z. G. Wu

J. W. Li

a College of pharmacy, North China University of Science and Technology,

Tangshan 063210, Hebei, People's Republic of China

^bInstitute of Oncology, Tangshan People's Hospital,Tangshan 063001, Hebei,

People's Republic of China

^cCollege of Material Science and Engineering, North China University of Science and Technology, Tangshan 063210, Hebei, People's Republic of China

Journal of Optoelectronic and Biomedical Materials 2023, 15(3),103-114; https://doi.org/10.15251/JOBM.2023.153.103

Submitted：Jul 03, 2023

Accepted：Aug 14, 2023

Published：Jan 01, 2023

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Z. H. Zheng ,Y. K. Liu ,Y. Pei ,J. Zhang ,Z. W. Wang ,H. Y. Wei ,Z. G. Wu ,J. W. Li . (2023). Journal of Optoelectronic and Biomedical Materials. Quantitative prediction model for affinity of drug-target interactions based on molecular vibrations and overall system of ligand-receptor, 15(3), ,103-114. https://doi.org/10.15251/JOBM.2023.153.103

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Abstract

Herein, surface-enhanced Raman scattering (SERS) and ultraviolet visible absorption spectrum in combination with fluorescence spectroscopy were jointly explored to investigate the binding interaction between Enrofloxacin (EFLX) with Bovine serum albumin (BSA) at a physiological condition. A facile SERS substrate based on the self-assembly of colloid silver on the modified TiN-Ag surface was obtained, an advanced SERS analysis method basing on this as-prepared substrate was established for sensitive and rapid detection of enrofloxacin, the most enhanced mode was that with certain motions perpendicular to the metal surface. In addition, the fluorescence and ultraviolet spectrum were allowed to found that enrofloxacin may bind to BSA site I via the carboxyl group with strong binding power.

Keywords

Enrofloxacin

Bovine serum albumin

Binding interaction