Cocrystallization of 2,4-Diamino-6-phenyl-1,3,5-triazine with β-(phenylthio)propionic acid: Crystal structure, Hirshfeld surface, DFT studies and molecular docking

• Published in: Chemical Data Collections Vol. 29; p. 100520
• Main Authors: Asha, R. Nandini, Murugan, V. Vel, Matheswari, P. Pon, Kumaresan, S., Bhuvanesh, N., Nayagam, B. Ravindran Durai
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2020
• Subjects: DFT calculation; Hirshfeld surface; Molecular docking; PTPA:DAPT cocrystal; SCXRD; DFT calculation; SCXRD; PTPA:DAPT cocrystal; Molecular docking; Hirshfeld surface
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2020.100520

ØCocrystal was crystallized as a monoclinic system and associated through H-bondings (CH…N and CH…π) and π-π stacking interactions.ØDFT studies indicated highest dipole moment and moderate energy gap.ØHirshfeld surfaces and 2D fingerprint plots are employed to confirm the interactions in the cocrystal.ØMolecular docking study revealed cocrystal as an efficient anticancer drug. A new cocrystal (PTPA:DAPT) of 2,4-Diamino-6-phenyl-1,3,5-triazine with β-phenylthiopropionic acid 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 monoclinic with space group C1c1 and lattice parameters a=22.459(8) Å, b=6.870 (2)Å and C=12.051(4) Å. Hirshfeld surface and its associated 2D fingerprint plots revealed intermolecular interactions and their percentage contribution in the crystal structure. The characteristics of functional groups present in the cocrystal were characterized by physicochemical studies such as thermal analysis and Density Functional Theory (DFT) calculations. Besides this, other molecular properties such as frontier molecular orbital, HOMO-LUMO energies, and Mulliken charge analysis were also reported. Furthermore, the molecular docking study was performed using Auto-Dock vina program to investigate the binding patterns of the synthesized cocrystal into a 1M17 inhibitor. In-vitro anti-microbial activities against some bacterial and fungal strains were investigated. [Display omitted]