Cargando…

Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol

Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals via O(8), O(10) and O(18) atoms. This was suggested...

Descripción completa

Detalles Bibliográficos
Autores principales: Almalki, Samira A., Bawazeer, Tahani M., Asghar, Basim, Alharbi, Arwa, Aljohani, Meshari M., Khalifa, Mohamed E., El-Metwaly, Nashwa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8222988/
https://www.ncbi.nlm.nih.gov/pubmed/34188314
http://dx.doi.org/10.1016/j.molstruc.2021.130961
_version_ 1783711600375496704
author Almalki, Samira A.
Bawazeer, Tahani M.
Asghar, Basim
Alharbi, Arwa
Aljohani, Meshari M.
Khalifa, Mohamed E.
El-Metwaly, Nashwa
author_facet Almalki, Samira A.
Bawazeer, Tahani M.
Asghar, Basim
Alharbi, Arwa
Aljohani, Meshari M.
Khalifa, Mohamed E.
El-Metwaly, Nashwa
author_sort Almalki, Samira A.
collection PubMed
description Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals via O(8), O(10) and O(18) atoms. This was suggested based on the lower shift of υ(CH[bond, double bond]O), υ(C[bond, double bond]O)(amide) and υ(C—O) vibrations. The electronic transitions in Co(II)-HL and Cu(II)-HL complexes displayed d-d- transitions which belong to (4)T(1g)→(4)A(2g)(F) & (4)T(1g)(F)→(4)T(1g) (P) and (2)Eg →(2)T(2)g, in the two complexes, respectively. ESR spectrum of Cu(II)-HL complex displayed g-factor by the following order; g(//)(2.1740)>g(⊥)(2.0935)>2.0023, which agrees with octahedral geometry. The geometry optimization was executed by DFT/B3LYP method under valence double zeta polarized basis set (6–31G*), to confirm the structural forms and the mode of bonding. The orientation and the charges of O(8), O(10) and O(18) atoms, support the coordination of the ligand in its keto-form with the metal ions. Pharmacophore profiles were obtained regarding thiazole ligand and other recommended drugs (arbidol, avigan and idoxuridine) that used in treatment protocol of COVID-19 pandemic. Also, query was run in MolPort-library to obtain antiviral analogues, to broaden the search for an effective treatment. Three analogues were obtained for arbidol, avigan and idoxuridine drugs, which have the following numbers; MolPort-047-605-644, MolPort-004-768-508 and MolPort-028-750-709, respectively. Moreover, molecular docking was carried out to obtain all interaction details and rank the efficiency of thiazole compound versus the three antivirals in their interaction with the two COVID-19 proteins. The outcomes suggested the significant antiviral activity of idoxuridine and thiazole (enol-form), which not reach to eliminate the pandemic exactly. While, arbidol and avigan did not have an effective antiviral role, although they still used in COVID-19 treatment protocol.
format Online
Article
Text
id pubmed-8222988
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher Elsevier B.V.
record_format MEDLINE/PubMed
spelling pubmed-82229882021-06-25 Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol Almalki, Samira A. Bawazeer, Tahani M. Asghar, Basim Alharbi, Arwa Aljohani, Meshari M. Khalifa, Mohamed E. El-Metwaly, Nashwa J Mol Struct Article Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals via O(8), O(10) and O(18) atoms. This was suggested based on the lower shift of υ(CH[bond, double bond]O), υ(C[bond, double bond]O)(amide) and υ(C—O) vibrations. The electronic transitions in Co(II)-HL and Cu(II)-HL complexes displayed d-d- transitions which belong to (4)T(1g)→(4)A(2g)(F) & (4)T(1g)(F)→(4)T(1g) (P) and (2)Eg →(2)T(2)g, in the two complexes, respectively. ESR spectrum of Cu(II)-HL complex displayed g-factor by the following order; g(//)(2.1740)>g(⊥)(2.0935)>2.0023, which agrees with octahedral geometry. The geometry optimization was executed by DFT/B3LYP method under valence double zeta polarized basis set (6–31G*), to confirm the structural forms and the mode of bonding. The orientation and the charges of O(8), O(10) and O(18) atoms, support the coordination of the ligand in its keto-form with the metal ions. Pharmacophore profiles were obtained regarding thiazole ligand and other recommended drugs (arbidol, avigan and idoxuridine) that used in treatment protocol of COVID-19 pandemic. Also, query was run in MolPort-library to obtain antiviral analogues, to broaden the search for an effective treatment. Three analogues were obtained for arbidol, avigan and idoxuridine drugs, which have the following numbers; MolPort-047-605-644, MolPort-004-768-508 and MolPort-028-750-709, respectively. Moreover, molecular docking was carried out to obtain all interaction details and rank the efficiency of thiazole compound versus the three antivirals in their interaction with the two COVID-19 proteins. The outcomes suggested the significant antiviral activity of idoxuridine and thiazole (enol-form), which not reach to eliminate the pandemic exactly. While, arbidol and avigan did not have an effective antiviral role, although they still used in COVID-19 treatment protocol. Elsevier B.V. 2021-11-15 2021-06-24 /pmc/articles/PMC8222988/ /pubmed/34188314 http://dx.doi.org/10.1016/j.molstruc.2021.130961 Text en © 2021 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Almalki, Samira A.
Bawazeer, Tahani M.
Asghar, Basim
Alharbi, Arwa
Aljohani, Meshari M.
Khalifa, Mohamed E.
El-Metwaly, Nashwa
Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title_full Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title_fullStr Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title_full_unstemmed Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title_short Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol
title_sort synthesis and characterization of new thiazole-based co(ii) and cu(ii) complexes; therapeutic function of thiazole towards covid-19 in comparing to current antivirals in treatment protocol
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8222988/
https://www.ncbi.nlm.nih.gov/pubmed/34188314
http://dx.doi.org/10.1016/j.molstruc.2021.130961
work_keys_str_mv AT almalkisamiraa synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT bawazeertahanim synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT asgharbasim synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT alharbiarwa synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT aljohanimesharim synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT khalifamohamede synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol
AT elmetwalynashwa synthesisandcharacterizationofnewthiazolebasedcoiiandcuiicomplexestherapeuticfunctionofthiazoletowardscovid19incomparingtocurrentantiviralsintreatmentprotocol