Computational determination the reactivity of salbutamol and propranolol drugs
Rebaz Anwar Omer, Pelin Koparır, Lana Omer Ahmed, Metin Koparır
2020Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :25 citationsDOIOpen Access PDF
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.
Topics & Concepts
Density functional theoryReactivity (psychology)Ab initioGaussianComputational chemistryMolecular orbitalChemistryBasis setBase (topology)Molecular physicsMoleculeAtomic physicsMathematicsPhysicsMedicineOrganic chemistryMathematical analysisAlternative medicinePathologyPharmacological Effects and AssaysNeuropeptides and Animal PhysiologyChemical Thermodynamics and Molecular Structure