Silver-loaded graphene as an effective SERS substrate for clotrimazole detection: DFT and spectroscopic studies

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Abdulmujeeb T OnawoleAbdulaziz A Al-Saadi

Abstract

Vibrational infrared, Raman and surface-enhanced Raman scattering (SERS) spectra of clotrimazole (CTZ) were documented and evaluated. Density-functional theory, B3LYP/6-311++G(d,p), approach was implemented to identify the possible conformations, develop the electrostatic potential map, evaluate frontier molecular orbitals and calculate the vibrational spectra of the target compound. The silver-loaded graphene was shown to be an effective SERS substrate for CTZ trace detection. The SERS spectrum showed two enhanced bands at 670 cm-1 and 700 cm-1 which confirmed the absorption of the silver substrate through chlorine and nitrogen atoms. A detection limit as low as 5 nM could be reached with a determination coefficient of 0.9988 using the band at 670 cm-1. The protein-ligand interaction with Secreted Aspartic Proteinase 2 (SAP2) of C. albicans showed that the four stable forms of CTZ maintain a free energy of binding of 6-7 kcal/mol, which could give insights into the mode of action in treating Candidiasis.

Citations

Feb 21, 2019·Daru : Journal of Faculty of Pharmacy, Tehran University of Medical Sciences·Monir Uzzaman, Mohammad Nasir Uddin
Dec 12, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Fangfang ChenXiaoyi Lv
Jul 21, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xiaoran TianXianming Kong

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