The College of Education for Pure Sciences, Department of Chemistry, discussed a doctoral thesis on the preparation of 3,2,1-triazole analogues of new nucleosides and the study of their effect on their targets by computer
The thesis presented by the researcher (Sadiq Muhammad Hassan) included
In this study, two series of 3,2,1 triazole compounds were prepared and their biological activity was studied. The composition of the prepared triazoles has been proven by known diagnostic methods such as infrared spectroscopy, Raman spectroscopy, mass spectrometry and proton magnetic resonance spectroscopy.
In addition to the above, the biological activity of the prepared compounds against viruses, bacteria and skin cancer was studied. The molecular docking of the compounds with their biological targets was also studied. Molecular dynamics calculations were also performed for the M6-1EBY system under the specialized force field known as CHARM36 using the program GROMACS-2020 for a period of 50 nanoseconds. The binding energies of the Lenard-Jones and Coulomb type between the ligand and protein.
Objectives of the study
Preparation of triazole compounds and computational study of their spectroscopic properties and biological activity
Conclusions
It was concluded from the study that the molecular dynamics calculations showed the formation of the complex between the ligand and the target protein and that the ligand has settled within the active site of the protein, which means that it can affect as an active factor on the target. The study determined the amino acids to which the ligand is linked with hydrogen bonds and also determined the length of these bonds. It was also possible to calculate the binding energy between the ligand and the protein