Computational determination the reactivity of salbutamol and propranolol drugs

Abstract

Gaussian software programs 09 was utilized to find the reactivity of salbutamol (SAL) and propranolol (PRO). Density Functional Theory (DFT) and Hartree-Fock (HF) were used to determine the energy band gaps. B3LYP/6-31++G(d,p) lower energy level was chosen as the base set. Geometrical structures with frontier molecular orbitals estimation for both the SAL and PRO. Atomic charge distribution and molecular electrostatic potential evaluation were performed for both drugs. For thermodynamic analysis Ab-initio DFT with HF at 6-31++G base sets were accomplished. The results showed that the PRO is more reactive than SAL.

Comparative study of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl)phenol and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl)acetamide - DFT method

“…The distribution of charge in an atomic molecule is determined by the donor and acceptor pairs of electrons. Atomic charge is used in electronegativity processes, equalization, and charge transmission in chemical reactions [40][41][42]. The calculated Mulliken atomic charge by the DFT method on the basis set B3LYP/6-311+G(d,p) is shown in Table 7.…”

Bromination of Chalcone

“…It provides a visual method for understanding the molecule's relative polarity. The negative electrostatic potential is the region of the molecule where the electron density is greater than the nucleus (colored in red tones on the ESP surface); the positive electrostatic potential is the region where the electron density is low (the ESP surface is colored in blue tones) (Omer, et al, 2021;Politzer and Murray, 2002;Rasul, et al, 2023). Fig.…”

Study of Physical and Electrical Properties of Sandwich Compound as Drug Delivery to Transport Chlorpheniramine Medication Using Density Functional Theory

“…Both the density functional theory (DFT) and timedependent density functional theory (TD-DFT), at the B3LYP/6-31G (d,p) level of theory, were the two computational approaches used in this study. They are frequently employed in computational chemistry and make precise forecasts of molecule characteristics like electronic structure and absorption spectra [23][24][25]. The computations were carried out using the Gaussian 09 and the Gauss View 5.08 molecular visualization software suite.…”

“…The DFT method is useful for identifying the ground state structures of molecules as well as their electronic properties, such as total energy and electron density. However, the time-dependent density functional theory (TD-DFT) is an extension of the density functional theory DFT method, and it is used to calculate excited states of systems and predict UV-visible spectra [24,26,27].…”