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Synthesis, Single Crystal X-Ray Diffraction Analysis, Hirshfeld Surface, and Molecular Docking Study of 7-Methyl-2-phenylimidazo[1,2-a]Pyridine-3-carbaldehyde
No full textIn this study, we resynthesized a derivative of the imidazo[1,2-a]pyridine ring: 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carbaldehyde IPAO. The reaction is based on a relatively simple procedure, and the compound is obtained in crystalline form with a yield of 86%. X-ray diffraction analysis confirms the structure of the IPAO compound, crystallizing in the orthorhombic system with space group Pbcn. Crystallographic studies have established the presence of a molecular organization based on C─H—π and π—π interactions. These results were corroborated by a Hirshfeld surface analysis, revealing the importance of van der Waals interactions in crystallization. Theoretically, we evaluated the potential activity of this compound through molecular docking studies targeting a breast cancer protein (PDB ID: 1JNX), lung cancer (PDB ID: 4ZXT), and liver cancer (PDB ID: 2JW2) among the proteins that were the subject of molecular docking calculations. The results of the molecular docking study show that the IPAO compound had an anchor score of −4.17 against the breast cancer protein, an anchor score of −4.16 against the liver cancer protein, and finally an anchor score of −5.84 against the lung cancer protein. Finally, ADME/T calculations are used to study the effects and reactions of various drugs on human metabolism
Synthesis of new pyridine based ONNO type schiff bases and Cd(II) complexes, investigation of structural, electronic and anti-cancer properties as computationally and experimentally
No full textPyridine based Schiff bases and their Cd(II) complexes were synthesized and characterized by spectral techniques which are ATR-IR, 1H NMR, 13C NMR, LC/QTOF-MS, and Single Crystal XRD. Structural properties and geometric parameters of these compounds were investigated both experimental and computational analyses. Electronic properties of Schiff bases were investigated by Hirshfeld surface analyses and molecular electrostatic potential (MEP) map calculations. All experimentally obtained data were supported by computational chemistry methods. B3LYP/6–31G(d) level was used for synthesized Schiff bases while B3LYP/6–31G(d)(LANL2DZ) level was used for Cd(II) complexes. Cell viability assays were performed to determine anticancer properties of related compounds against breast adenocarcinoma (MCF-7), colorectal adenocarcinoma (HT-29), and gastric carcinoma (SNU-16) cell lines. It was found that anticancer activity increased with complexation. The synthesized molecules were found to be more effective against HT-29. Furthermore, molecular docking calculations for each compounds were done against histone deacetylase 1 (HDAC1) due to the fact that expression level of HDAC1 is acceptable range
