Cargando…

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, (1)H NMR, ESR & XRD) instruments characterized these complexes as well as their corresponding ligands. The bonding mode has been...

Descripción completa

Detalles Bibliográficos
Autores principales: Aljuhani, Enas, Aljohani, Meshari M., Alsoliemy, Amerah, Shah, Reem, Abumelha, Hana M., Saad, Fawaz A., Hossan, Aisha, Al-Ahmed, Zehbah A., Alharbi, Ahmed, El-Metwaly, Nashwa M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8639435/
https://www.ncbi.nlm.nih.gov/pubmed/34901511
http://dx.doi.org/10.1016/j.heliyon.2021.e08485
_version_ 1784609146887208960
author Aljuhani, Enas
Aljohani, Meshari M.
Alsoliemy, Amerah
Shah, Reem
Abumelha, Hana M.
Saad, Fawaz A.
Hossan, Aisha
Al-Ahmed, Zehbah A.
Alharbi, Ahmed
El-Metwaly, Nashwa M.
author_facet Aljuhani, Enas
Aljohani, Meshari M.
Alsoliemy, Amerah
Shah, Reem
Abumelha, Hana M.
Saad, Fawaz A.
Hossan, Aisha
Al-Ahmed, Zehbah A.
Alharbi, Ahmed
El-Metwaly, Nashwa M.
author_sort Aljuhani, Enas
collection PubMed
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, (1)H 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)-L(3) and Cu(II)-L(4) 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). IC(50) values were calculated and represent Cu(II) complexes as outstanding cytotoxic agents which revealed superiority on the reference drug itself.
format Online
Article
Text
id pubmed-8639435
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher Elsevier
record_format MEDLINE/PubMed
spelling pubmed-86394352021-12-09 Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays Aljuhani, Enas Aljohani, Meshari M. Alsoliemy, Amerah Shah, Reem Abumelha, Hana M. Saad, Fawaz A. Hossan, Aisha Al-Ahmed, Zehbah A. Alharbi, Ahmed El-Metwaly, Nashwa M. Heliyon Research Article 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, (1)H 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)-L(3) and Cu(II)-L(4) 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). IC(50) values were calculated and represent Cu(II) complexes as outstanding cytotoxic agents which revealed superiority on the reference drug itself. Elsevier 2021-11-26 /pmc/articles/PMC8639435/ /pubmed/34901511 http://dx.doi.org/10.1016/j.heliyon.2021.e08485 Text en © 2021 The Author(s) https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Research Article
Aljuhani, Enas
Aljohani, Meshari M.
Alsoliemy, Amerah
Shah, Reem
Abumelha, Hana M.
Saad, Fawaz A.
Hossan, Aisha
Al-Ahmed, Zehbah A.
Alharbi, Ahmed
El-Metwaly, Nashwa M.
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 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_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_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
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8639435/
https://www.ncbi.nlm.nih.gov/pubmed/34901511
http://dx.doi.org/10.1016/j.heliyon.2021.e08485
work_keys_str_mv AT aljuhanienas synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT aljohanimesharim synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT alsoliemyamerah synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT shahreem synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT abumelhahanam synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT saadfawaza synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT hossanaisha synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT alahmedzehbaha synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT alharbiahmed synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays
AT elmetwalynashwam synthesisandcharacterizationofcuiipyrazolecomplexesforpossibleanticanceragentsconformationalstudiesaswellascompatibleinsilicoandinvitroassays