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.

中文翻译：

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一种新型有机共晶的合成、结构、Hirshfeld 表面、DFT 和分子对接研究：肌酐：2,3-吡啶二羧酸

采用缓慢蒸发法生长了肌酐（CR）与2,3-吡啶二羧酸（2,3PDCA）的新型共晶（CR:2,3PDCA），并通过单晶X射线衍射表征了其晶体结构（ SCXRD）分析。发现共晶是三斜晶，空间群为 P-1，晶格参数 a = 7.3610(7) Å，b = 8.7813(9) Å，C = 9.4173(10) Å。分子间氢键，即 NH…N 和 CO…HN 相互作用，共同在稳定共晶方面发挥着重要作用。此外，通过考虑使用 Hirshfeld 表面方法的短接触和分子间接触，分析了晶体结构中的分子相互作用。此外，共晶的坐标是通过 DFT 计算获得的，使用 B3LYP 方法和 6-311++G (d,p) 基组。除此之外，还报告了其他分子特性，例如前沿分子轨道、HOMO-LUMO 能量和马利肯电荷分析。此外，通过研究合成的共晶与 1R35 抑制剂的结合模式，进行了分子对接研究，以使用 Auto-Dock vina 程序研究共晶的抗炎特性。还研究了针对某些细菌和真菌菌株的体外抗微生物活性。