Electron acceptor, excitation energies, oscillatory strength, spectroscopic and solvent effects on 5-amino-4,6-dichloro-2-(propylthio) pyrimidine - anticancer agent

Abstract

The characteristics of Five-amino-4,6-dichloro-2-(propylthio) pyrimidine (5ADCPP) are studied using theoretical vibrational spectroscopic techniques including spectroscopy in the FT-IR, FT-Raman, and UV–Visible ranges. Raman scattering, infrared penetration intensities, vibrational modes, and the optimized geometric figure make use of the theory of density functionals (DFT). The HOMO and LUMO molecular orbitals indicate the molecule underwent an excellent shift in charge. The NBO approach was used to study the relationships between donors and recipients. Topological studies are carried out with AIM theory and LOL and ELF studies are done on the molecule. The hyperpolarizability calculation indicates that the 5ADCPP has excellent NLO properties. By using UV–Vis studies at different solvents the electronic transition is obtained. Fukui function and molecular electrostatic potential (MEP) research are covered. Drug-likeness has been carried out. The target proteins and the ligand 5ADCPP are used in molecular docking to get the cancer-preventive action.

Keywords

• DFT
• NBO
• NLO
• MEP
• Molecular docking