Synthesis and bioinformatics analysis of the indole analogues designed to inhibit human acetylcholinesterase

Heterocyclic compounds with skeletal system such as pyrrole, pyrazole, imidazole, thiophene, furan and indole are important raw materials of the pharmaceutical industry. Studies conducted with this compound always attract the attention of the scientific world. The interest of synthetic chemists in this field has increased greatly due to the fact that heterocyclic compounds play an important role in drug design. The primary aim of that thesis is the bioinformatic analysis and to obtain of the heterocyclic 3-substitue 2-methyl indole compounds which were synthesized using the classical synthesis methods. Detailed interactions of the designed 3-substitue 2-methyl indole compounds with the human acetylcholinesterase enzyme that is namely enzyme-drug interaction parameters such as binding energies, inhibition activities, ligand efficiencies, hydrogen bonds and bond lengths were determined. The binding energies of the 3-substitue 2-methyl indole compounds 92-96 were obtained from the molecular docking of the acetylcholinesterase enzyme. The binding energies of the indole 92-96 were -9.3, -8.3, -8.9, -8.6 and -9.0 kcal/mol, respectively. Osirus, Molinspiration and SwissADME chemoinformatics online web pages were used to examine ADMET properties, pharmacokinetic parameters and toxicological properties of indole analogs. All indole compounds 92-96 obey Lipinski's five rules. As a result, it has been observed that these indole analogs can be good candidates for in vivo studies of acetylcholinesterase enzyme. Therefore, it is necessary to carry out more scientific research on the 3-substitue 2-methyl indole compounds.