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...

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Autores principales:	Rehab M. Kubba, mustafa mohammed Kadhim
Formato:	article
Lenguaje:	AR EN
Publicado:	College of Science for Women, University of Baghdad 2021
Materias:	Diclofenac, Toxicity, Biological activity, PM3, DFT Science Q
Acceso en línea:	https://doaj.org/article/4111fb84023748d2b5e6c91f35e36eb5
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spelling	oai:doaj.org-article:4111fb84023748d2b5e6c91f35e36eb52021-12-04T16:12:57ZReactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods10.21123/bsj.2021.18.4.12492078-86652411-7986https://doaj.org/article/4111fb84023748d2b5e6c91f35e36eb52021-12-01T00:00:00Zhttps://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4719https://doaj.org/toc/2078-8665https://doaj.org/toc/2411-7986 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. Rehab M. Kubbamustafa mohammed KadhimCollege of Science for Women, University of BaghdadarticleDiclofenac, Toxicity, Biological activity, PM3, DFTScienceQARENBaghdad Science Journal, Vol 18, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	AR EN
topic	Diclofenac, Toxicity, Biological activity, PM3, DFT Science Q
spellingShingle	Diclofenac, Toxicity, Biological activity, PM3, DFT Science Q Rehab M. Kubba mustafa mohammed Kadhim Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
description	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.
format	article
author	Rehab M. Kubba mustafa mohammed Kadhim
author_facet	Rehab M. Kubba mustafa mohammed Kadhim
author_sort	Rehab M. Kubba
title	Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
title_short	Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
title_full	Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
title_fullStr	Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
title_full_unstemmed	Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
title_sort	reactivity of o-drug bond in some suggested voltarine carriers: semiempirical and ab initio methods
publisher	College of Science for Women, University of Baghdad
publishDate	2021
url	https://doaj.org/article/4111fb84023748d2b5e6c91f35e36eb5
work_keys_str_mv	AT rehabmkubba reactivityofodrugbondinsomesuggestedvoltarinecarrierssemiempiricalandabinitiomethods AT mustafamohammedkadhim reactivityofodrugbondinsomesuggestedvoltarinecarrierssemiempiricalandabinitiomethods
_version_	1718372667209285632

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

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