Related Experiment Video
Updated: Jun 3, 2025
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II)
Nazokat N Yuldasheva1, Ikram I Abdullaev1, Oybek I Khudoyberganov1
1Khorezm Mamun Academy, Uzbekistan Academy of Sciences, Khiva, Uzbekistan.
Abstract:
The cocrystal (or supramolecular complex) between the Cu(II) complex of salicylic acid and uncoordinated piracetam has been synthesized. Its structure is characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, and X-ray crystallography. Spectroscopic methods confirm the formation of the metal complex, while X-ray crystallography establishes the molecular and crystal structure of the obtained compound. The Cu(II) complex of salicylic acid (complex molecule) is a symmetric binuclear compound in the form of a "Chinese lantern" and contains 4 salicylic acid and 2 water molecules. It interacts with uncoordinated piracetam through a complicated system of hydrogen bonds. However, according to Hirshfeld surface analysis, the contribution of the O•••H/H•••O contacts is only 24.9%, while H•••H and H•••C/C•••H contacts account for 67.5%, indicating that intermolecular interactions are mainly hydrophobic. In silico (molecular docking) studies of the cocrystal, the complex molecule, and piracetam's antifungal, antibacterial, and antiviral activities confirm that the complex molecule demonstrates enhanced biological activities; practically, the inactive piracetam improved all tested types of bioactivities through cocrystal formation. For example, the binding energy in the case of anti-COVID activity is improved from -10.34 to -11.40 kcal/mol. Thus, cocrystal formation based on metal complexes and inactive organic compounds may be promising in drug design.
Related Concept Videos
02:34Structural Isomerism
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
02:52Stereoisomerism
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
01:28Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
02:42Valence Bond Theory
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...