Synthesis, structure, Hirshfeld surface, DFT, and molecular docking studies of a new organic cocrystal: creatinine:2,3‐pyridinedicarboxylic acid

Abstract A new cocrystal (CR:2,3PDCA) of creatinine (CR) with 2,3‐pyridine dicarboxylic acid (2,3PDCA) was grown by slow evaporation method, and its crystal structure was characterized by single‐crystal X‐ray diffraction (SCXRD) analysis. The cocrystal was found to be triclinic with space group P‐1 and lattice parameters a = 7.3610(7) Å, b = 8.7813(9) Å, and C = 9.4173(10) Å. The intermolecular hydrogen bonds, namely, N‐H…N and C‐O…H‐N interactions, together play a major role in stabilizing the cocrystal. Further, the molecular interactions in the crystal structure were analyzed by considering short contacts and intermolecular contactsusing Hirshfeld surface methods. Furthermore, the coordinates of cocrystal were obtained by DFT calculations using the B3LYP method with a 6‐311++G (d,p) basis set. Besides this, other molecular properties such as frontier molecular orbital, HOMO‐LUMO energies, and Mulliken charge analysis were also reported. Furthermore, a molecular docking study was performed to study the anti‐inflammatory property of the cocrystal using the Auto‐Dock vina program by investigating the binding patterns of the synthesized cocrystal into a 1R35 inhibitor. In vitro anti‐microbial activities against some bacterial and fungal strains were also investigated.