Vibrational spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol- anti hypertension agent

Several factors, including environment, behaviours, and heredity, influence the development of hypertension. The title compound dopamine D1 receptor agonist named (4S)-4-(3,4-dihydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-7,8-diol (4S4D4T) is one of the most important neurotransmitters associated with numerous neural disorders. Using DFT and quantum chemical simulations, the vibrational, electrical, and structural possessions of the heading compound were predicted. To carry out the quantum computational investigations, a highly compatible method entitled B3LYP basis set was adopted. Vibrational Modes of functional groups with PED values were calculated using VEDA software to compute geometric dimensions and assign fundamental vibrations. Using gas and solvent phases, MEP differentiates between nucleophilic and electrophilic sites and creates distribution for the charge of the molecules. The observed wavelength with (TDSCF) UV-Vis spectra for the various solvents phases were compared. The NBO approach provides an understanding of the electron delocalization that results from hyperconjugation. FUKUI analysis is used to determine the area of site reaction. Electron density's topological analysis was carried out using the QTAIM theory. The ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced with the Swiss ADME online tool. In summary, this dissertation offers a thorough examination that evaluates the impact of particular pharmaceuticals on solvation and enzyme efficiency using a combination of spectral and quantitative computing methodologies. Therefore, plans for further research can profit immensely by the information gathered. The results of protein-ligand docking using the Auto Dock method with various proteins suggest that the molecule has pharmaceutical properties against receptors.