A study of the intermolecular interactions of tolmetin/N-acetyl-l-tyrosine ethyl ester complex |
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| Authors: | Antonio Tito Claudia Jimenez-Lopez Agnieszka Kowalska Stanis&#x;aw Wysocki |
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| Institution: | aNatural Science Department, University of Houston-Downtown, One Main Street, Houston, TX 77002, USA;bDepartment of Biotechnology and Food Science, Lodz University of Technology, ul. Stefanowskiego 4/10, PL 90-924, Lodz, Poland |
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| Abstract: | The formation of tolmetin/N-acetyl-l-tyrosine ethyl ester (ATEE) complex has been reported by means of both theoretical and experimental studies, including quantum mechanical calculations as well as UV–vis absorption, fluorescence and time-resolved spectroscopy measurements. It has been found that the fluorescence of ATEE is quenched due to the formation of a non-fluorescent complex between ATEE and tolmetin in the ground state. The geometrical parameters of ATEE/tolmetin complex have been determined with the use of the DFT method applying the B3LYP correlation-exchange functional and 6-31G(d) basis set. The results of experiments indicated the static ATEE quenching by tolmetin. Additionally, the experimental and theoretically predicted Gibbs free energy of complexation has been calculated. |
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| Keywords: | Time-resolved fluorescence spectroscopy Tolmetin Quantum-mechanical calculations |
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