Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays

New pyrazole derivatives were prepared and used to synthesize new bioactive agents from Cu(II) complexes that have OSN donors. Analytical and spectral (IR, UV-Vis, MS, 1H NMR, ESR & XRD) instruments characterized these complexes as well as their corresponding ligands. The bonding mode has be...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Enas Aljuhani, Meshari M. Aljohani, Amerah Alsoliemy, Reem Shah, Hana M. Abumelha, Fawaz A. Saad, Aisha Hossan, Zehbah A. Al-Ahmed, Ahmed Alharbi, Nashwa M. El-Metwaly
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Cu(II) complexes DFT EPR Anticancer agent MDE-docking Science (General) Q1-390 Social sciences (General) H1-99
Acceso en línea:	https://doaj.org/article/f7e3a05027b04d03a90d74dcebb0ae2a
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:f7e3a05027b04d03a90d74dcebb0ae2a
record_format	dspace
spelling	oai:doaj.org-article:f7e3a05027b04d03a90d74dcebb0ae2a2021-12-02T05:03:24ZSynthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays2405-844010.1016/j.heliyon.2021.e08485https://doaj.org/article/f7e3a05027b04d03a90d74dcebb0ae2a2021-11-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2405844021025883https://doaj.org/toc/2405-8440New pyrazole derivatives were prepared and used to synthesize new bioactive agents from Cu(II) complexes that have OSN donors. Analytical and spectral (IR, UV-Vis, MS, 1H NMR, ESR & XRD) instruments characterized these complexes as well as their corresponding ligands. The bonding mode has been modified from ligand to ligand and the molar ratio for isolated complexes has also varied (1:1/1:2, M:L). The geometry of isolated complexes was commonly proposed, based on electronic transitions and ESR spectral-parameters. Via computational approaches, these structures were optimized using standard programs (Gaussian 09 & HyperChem 8.1) under the required basis set. Consequently, important physical characteristics have been obtained after finishing the optimization process. Inhibition behavior of all new synthesizes was studied by MOE module as in-silico approach which conducted versus the crystal structure of NUDT5 protein (6gru) of breast cancer cells. The interaction features summarized from docking processes, reveal effective inhibition validity for new Cu(II) complexes versus breast cancer cells. This according to scoring energy values and the stability of docking complexes in true interaction path (bond length ≤3.5 Å) particularly with Cu(II)-L3 and Cu(II)-L4 complexes. This reflects the possibility of successful behavior during practical application through in-vitro assay that intended in this study. Finally, the degree of toxicity of such new compounds to the breast cancer cell line was determined by in-vitro screening. To judge perfectly on their toxicity, in-vitro screening must compared to positive control as Doxorubicin (reference drug). IC50 values were calculated and represent Cu(II) complexes as outstanding cytotoxic agents which revealed superiority on the reference drug itself.Enas AljuhaniMeshari M. AljohaniAmerah AlsoliemyReem ShahHana M. AbumelhaFawaz A. SaadAisha HossanZehbah A. Al-AhmedAhmed AlharbiNashwa M. El-MetwalyElsevierarticleCu(II) complexesDFTEPRAnticancer agentMDE-dockingScience (General)Q1-390Social sciences (General)H1-99ENHeliyon, Vol 7, Iss 11, Pp e08485- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Cu(II) complexes DFT EPR Anticancer agent MDE-docking Science (General) Q1-390 Social sciences (General) H1-99
spellingShingle	Cu(II) complexes DFT EPR Anticancer agent MDE-docking Science (General) Q1-390 Social sciences (General) H1-99 Enas Aljuhani Meshari M. Aljohani Amerah Alsoliemy Reem Shah Hana M. Abumelha Fawaz A. Saad Aisha Hossan Zehbah A. Al-Ahmed Ahmed Alharbi Nashwa M. El-Metwaly Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
description	New pyrazole derivatives were prepared and used to synthesize new bioactive agents from Cu(II) complexes that have OSN donors. Analytical and spectral (IR, UV-Vis, MS, 1H NMR, ESR & XRD) instruments characterized these complexes as well as their corresponding ligands. The bonding mode has been modified from ligand to ligand and the molar ratio for isolated complexes has also varied (1:1/1:2, M:L). The geometry of isolated complexes was commonly proposed, based on electronic transitions and ESR spectral-parameters. Via computational approaches, these structures were optimized using standard programs (Gaussian 09 & HyperChem 8.1) under the required basis set. Consequently, important physical characteristics have been obtained after finishing the optimization process. Inhibition behavior of all new synthesizes was studied by MOE module as in-silico approach which conducted versus the crystal structure of NUDT5 protein (6gru) of breast cancer cells. The interaction features summarized from docking processes, reveal effective inhibition validity for new Cu(II) complexes versus breast cancer cells. This according to scoring energy values and the stability of docking complexes in true interaction path (bond length ≤3.5 Å) particularly with Cu(II)-L3 and Cu(II)-L4 complexes. This reflects the possibility of successful behavior during practical application through in-vitro assay that intended in this study. Finally, the degree of toxicity of such new compounds to the breast cancer cell line was determined by in-vitro screening. To judge perfectly on their toxicity, in-vitro screening must compared to positive control as Doxorubicin (reference drug). IC50 values were calculated and represent Cu(II) complexes as outstanding cytotoxic agents which revealed superiority on the reference drug itself.
format	article
author	Enas Aljuhani Meshari M. Aljohani Amerah Alsoliemy Reem Shah Hana M. Abumelha Fawaz A. Saad Aisha Hossan Zehbah A. Al-Ahmed Ahmed Alharbi Nashwa M. El-Metwaly
author_facet	Enas Aljuhani Meshari M. Aljohani Amerah Alsoliemy Reem Shah Hana M. Abumelha Fawaz A. Saad Aisha Hossan Zehbah A. Al-Ahmed Ahmed Alharbi Nashwa M. El-Metwaly
author_sort	Enas Aljuhani
title	Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
title_short	Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
title_full	Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
title_fullStr	Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
title_full_unstemmed	Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
title_sort	synthesis and characterization of cu(ii)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/f7e3a05027b04d03a90d74dcebb0ae2a
work_keys_str_mv	AT enasaljuhani synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT mesharimaljohani synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT amerahalsoliemy synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT reemshah synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT hanamabumelha synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT fawazasaad synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT aishahossan synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT zehbahaalahmed synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT ahmedalharbi synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays AT nashwamelmetwaly synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
_version_	1718400749104267264

Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays

Ejemplares similares