A master's thesis at the University of Basra discusses (preparation and diagnosis of some galcon derivatives and evaluation of their effectiveness as an anti-breast cancer theoretically by molecular anchoring)

date of publication: 2022-02-20 09:55:56
The College of Education for Pure Sciences, Department of Chemistry, University of Basra, discussed a master's thesis on the preparation and diagnosis of some galcon derivatives and the evaluation of their effectiveness as an anti-breast cancer theoretically by molecular anchoring.
The thesis, which was managed by the researcher (Zahra Jaber Mahmoud), included the preparation of some galcon derivatives from thiophene-2-carboyldehyde and their diagnosis by infrared, proton nuclear magnetic resonance (1H NMR), carbon (13C NMR) and mass spectrometry. Then, calculations of the optimal geometry of the chalcones were carried out and the prepared method using DFT B3LYP and the base elements of Basis set 6-311+G, then a theoretical study was conducted to show the possibility of molecular docking of the prepared chalcones and to show their association with glycands on the active sites of protein 1N8Z as a receptor responsible for breast cancer and work on inhibiting cancer cells
Message inferred
The prepared chalcones were associated with the receptor responsible for breast cancer, as they were bound by multiple pH bonds. The calculated values ​​of affinity between the prepared chalcone derivatives and the target receptor were good. All the molecular docking results of the prepared chalcones gave indications of the inhibitory potential of the prepared chalcones against breast cancer, and the first chalcone derivative was the best in terms of the number of bonds and the affinity values. The results of the calculations of the molecular energies of the orbitals were in agreement Molecular docking results for the prepared chalcones