Synthesis, Single Crystal X‐Ray Diffraction Analysis, Hirshfeld Surface, and Molecular Docking Study of 7‐Methyl‐2‐phenylimidazo[1,2‐a]Pyridine‐3‐carbaldehyde

Abstract In 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.