Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods

In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rup...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Rehab M. Kubba, mustafa mohammed Kadhim
Formato: article
Lenguaje:AR
EN
Publicado: College of Science for Women, University of Baghdad 2021
Materias:
Q
Acceso en línea:https://doaj.org/article/4111fb84023748d2b5e6c91f35e36eb5
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
Descripción
Sumario:In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactants, activation energies, and transition states to final products. The suggested prodrugs aim to improve the diclofenac carrier's properties and obtain new alternatives for the approved carriers theoretically.