Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms

作者：Mohamed Gehad G; Hamed Maher M; Zaki Nadia G; Abdou Mohamed M; Mohamed Marwa El Badry; Abdallah Abanoub Mosaad

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2017, 182: 143-159.

DOI：10.1016/j.saa.2017.03.068

• Melatonin
• DDQ
• Charge transfer
• TD-DFT
• Molecular electrostatic potential
• Spectrophotometry
• Thermal analyses
• Molecular docking

A simple, accurate and fast spectrophotometric method for the quantitative determination of melatonin (ML) drug in its pure and pharmaceutical forms was developed based on the formation of its charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) as an electron acceptor. The different conditions for this method were optimized accurately. The Lambert-Beer's law was found to be valid over the concentration range of 4-100 mu g mL(-1) ML. The solid form of the CT complex was structurally characterized by means of different spectral methods. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were carried out. The different quantum chemical parameters of the CT complex were calculated. Thermal properties of the CT complex and its kinetic thermodynamic parameters were studied, as well as its antimicrobial and antifungal activities were investigated. Molecular docking studies were performed to predict the binding modes of the CT complex components towards E. coli bacterial RNA and the receptor of breast cancer mutant oxidoreductase.

• 出版日期2017-7-5