The College of Education for Pure Sciences at the University of Basrah, in the Department of Chemistry, discussed a master’s thesis on the preparation and diagnosis of some cyclic imides, studying their molecular docking, and evaluating their effectiveness in inhibiting breast cancer.
The message submitted by the student (Hassan Naeem Hasnawi) included:
In this study, eight cyclic imides derived from phthalic anhydride were prepared. A phthalic anhydride condensation reaction with eight different amines was used to form the corresponding imic acid as an intermediate compound, which then undergoes a cyclization process to form the proposed cyclic imide. The resulting cyclic imides were given the symbols H8-H1 and by structure
The prepared cyclic imides were characterized using known spectroscopic methods to prove the proposed chemical structure for each of them using mass spectrometry, infrared FT-IR, proton nuclear magnetic resonance 1HNMR, and carbon 13CNMR.
The molecular docking of the prepared cyclic imides as ligands to the target protein receptor (PDB ID: 3PP0) associated with the spread and proliferation of breast cancer cells was studied, and their effectiveness as possible inhibitors of this type of cancer was determined. The program AutoDockTools-1.5.6-Vina was used to perform molecular docking calculations for the prepared cyclic imides, and the results of the molecular docking process were analyzed using Discovery Studio 2017 R2 Client and PyMOL- 2.32 programs.
Analyzes of the molecular docking results showed that bonds with hydrogen bonds, Van der Waals forces, and other electrostatic attractions occurred between the prepared H8-H1 cyclic imides and the target receptor (PDB ID: 3PP0).