DFT, molecular docking and experimental FT-IR, FT-Raman, NMR inquisitions on “4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine”: Alpha-2-imidazoline receptor agonist antihypertensive agent

Publication date: Available online 18 March 2019Source: Journal of Molecular StructureAuthor(s): S. Aayisha, T.S. Renuga Devi, S. Janani, S. Muthu, M. Raja, S. SevvanthiAbstractA molecule 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as a potential I 1 imidazoline receptor agonist. In this present work, the molecular structure of the title compound has been investigated using experimental (FT-IR, FT-Raman and NMR) and theoretical (DFT) techniques. R2 values of FR-IR, FT-Raman and bond lengths state the coherence between theoretical and experimental values. Asymmetric, symmetric stretching and bending vibrations were reported. The geometrical parameters obtained theoretically are in agreement with experimental values. Chemical activity region of the molecule (MEP), molecular stability, charge localization and delocalization (NBO), occupied and unoccupied molecular orbitals (HOMO-LUMO), dipole moment, polarizability and hyperpolarizability (NLO) have been calculated. There is a significant change in a net atomic charge distribution with a corresponding increase in the value of total dipole moment. Furthermore, the mulliken population analysis on atomic charges (electronic properties), thermodynamic parameters at various temperatures have also been calculated. To study the biological activity, different proteins for ligand have been taken and the results suggest that the compound m...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research