Preparation and physicochemical characterization of para-methoxycinnamic acid cocrystals using in silico method

Purpose: To predict in silico bond formation between para-methoxycinnamic acid (PMCA) and coformers, using Autodock software. Methods: Cocrystals were synthesized with microwave irradiation so as to support green chemistry. Cocrystal characterization was performed using Fourier-Transform Infrared Spectroscopy (FTIR), Powder X-Ray Diffraction (PXRD), Differential Scanning Calorimetry (DSC), and Scanning Electron Microscopy (SEM). Results: In silico analysis showed the presence of non-covalent bonds such as hydrogen bonds, phi-phi bonds, and Van der Waals bonds, with binding energy values of -3.70, -2.63, -2.38, -1.96, -1.86, and -1.70 kcal/mol for L-glutamine, saccharin, nicotinamide, benzoic acid, malic acid and tartaric acid, respectively. The smaller the binding energy, the easier it is to form interactions between PMCA and coformers. Characterization with FTIR showed decreases in intensity, loss, and peak absorption in cocrystals, when compared to PMCA and coformers. The PXRD diffractogram also showed new diffraction peaks in the cocrystals when compared to PMCA and coformers. Results from DSC indicated changes in the melting points of cocrystals, while SEM results showed differences in crystal surface structures between PMCA cocrystals and coformers. Conclusion: In silico analysis of cocrystal formation is the initial stage in choosing an efficient and effective coformer. Characterization using FTIR, XRD, DSC, and SEM indicates that the cocrystals formed with the coformers met the characteristics of cocrystals. Keywords: