Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations

Sultan Erkan; Niyazi Bulut; Duran Karakaş

doi:10.17776/csj.1375105

EN

Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations

Abstract

For the first time, electronic characteristics of potential drug candidates and their inhibitory activities have been linked thanks to this work. Synthesized copper and nickel complexes with trans-N1,N8-bis(2-cyanoethyl)-2,4,4,9,11,11-hexamethyl-1,5,8,12-tetraazacyclotetradecane (tet-bx) ligand, as well as the proposed hypothetical complexes, were properly examined by the appropriate calculation method in atomic and molecular dimensions. The appropriate calculation level was achieved by using the IR spectroscopic data of the tet-bx ligand. The experimental and calculated bond stretching frequencies were compared for synthesized complexes [Ni(tet-bx)](ClO4)2 (1), [Cu(tet-bx)](ClO4)2 (2), [Ni(tet-bx)(NCS)2] (3), and [Ni(tet-bx)(ClO4)Cl] (5). Some bond stretching frequencies of hypothetical complexes [Cu(tet-bx)(NCS)2] (4) and [Cu(tet-bx)(ClO4)Cl] (6) have also been proposed and their molecular structure were determined. To analyze the electronic behavior of the examined complexes at the atomic level, Fukui function indices (nucleophilic f+ and electrophilic f- populations) were determined. Furthermore, antibacterial and antiviral inhibition efficiency of the complexes against Crimean-Congo hemorrhagic fever has been investigated by docking studies

Keywords

Ethical Statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Thanks

The numerical calculations reported in this paper were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). NB would like to thank FIRAT University Scientific Research Projects Unit (Project number: FF.20.22).

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Details

Primary Language

English

Subjects

Organometallic Chemistry

Journal Section

Research Article

Authors

Sultan Erkan ^*
0000-0001-6744-929X
Türkiye

Niyazi Bulut
0000-0003-2863-7700
Türkiye

Duran Karakaş
0000-0002-6770-3726
Türkiye

Publication Date

December 28, 2023

Submission Date

October 12, 2023

Acceptance Date

December 14, 2023

Published in Issue

Year 1970 Volume: 44 Number: 4

DOI

https://doi.org/10.17776/csj.1375105

IZ

https://izlik.org/JA28UA34RG

Cite

RIS / Bibtex

APA

Erkan, S., Bulut, N., & Karakaş, D. (2023). Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations. Cumhuriyet Science Journal, 44(4), 723-732. https://doi.org/10.17776/csj.1375105

Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations

Abstract

Keywords

Öz

Ethical Statement

Thanks

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite