Abstract
This work investigates the pharmacological properties of a recently developed pyrimidine compound using computational techniques, including density functional theory and docking of molecules. Quantum chemistry calculations unveil the substance’s persistence and prominent electrophilic character. Utilizing FT-IR, FT-Raman, ultraviolent-visible spectra in experimental and theoretical, the potential compound Dodecyl 3,4,5-trihydroxybenzoate was investigated. The vibrational assignment for various vibration modes, together with the spatial distribution of potential energy. From FMO energies, an energy band gap of 4.848 eV has been predicted, and charge transfer inside the molecules has been verified. DDG exhibits excellent electrophilic properties, with a higher electrophilicity index (ω = 3.064 eV) for DMSO solvent compared to other solvents. Molecular electrostatic potential and Average Local Ionization Energy indicate that electrophiles and nucleophiles can target negative nitrogen and positive hydrogen atoms. Natural bond orbital research offers valuable insights into the relationships between donors and acceptors throughout the molecular structure. The distribution of electrons and holes throughout the molecule exhibited an exchange of charge, and the biological consequences of the molecule were elucidated with the electron localized function and localized orbital locator. The docking molecular studies reveal that it has an excellent affinity (−8.59 kcal/mol) in interaction with 5I5X protein receptors that are involved in antiviral activities. This is corroborated by the low binding energy and inhibition constant of other protein 1I2V. The chemical exhibits significant anti-activity in comparison to conventional medications, indicating its potential as a promising option for the creation of new antiviral treatments.
Published Version
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