The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones. Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2

Belkis Atasever Arslan*, Büşra Kaya, Onur Şahin, Sefer Baday, Cemil Can Saylan, Bahri Ülküseven

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Özet

The discovery of new inhibitors that can be used in the treatment of viral diseases, including Covid-19, is an area open to research, and there is a need for innovative compounds with increased efficiency that provide inhibition by suppressing enzyme, and receptor mechanisms. The iron(III) and nickel(II) complexes were synthesized by template condensation of 4-methoxy-salicylaldehyde with S-methylthiosemicarbazone derivatives of 1,1,1-trifluoroacetylacetone (for Fe1) and methylacetoacetate (for Ni1). The complex structures having N2O2-chelating thiosemicarbazidato ligand were identified by analytical, spectroscopic, and X-ray crystallography results. Coordination environment of iron(III) center in complex Fe1 has a distorted square pyramidal geometry consisting of the N2O2 donor set and a chlorine atom, while that of Ni1 is square plane with the set. Inhibitory effect of Fe1 compound against SARS-CoV-2 virus specific 3C-like protease enzyme was investigated experimentally. It was determined that the highest inhibition concentration of Fe1 was 100 μM. Percent inhibition activity at this concentration was on average 30.62 ± 3.809%. Binding of both compounds to the 3C-like protease enzyme specific to the SARS-CoV-2 virus was analyzed using docking calculations. As a result of the docking calculation of Fe1, it has been observed that the compound has a binding energy of -7.4 kcal / mol to 3CL-like protease. It has been observed that the protein amino acids GLY143, THR26, and ASN142 contribute to the high binding affinity of the Fe1. The experimental and theoretical results obtained for the two complexes support each other.

Orijinal dilİngilizce
Makale numarası131166
DergiJournal of Molecular Structure
Hacim1246
DOI'lar
Yayın durumuYayınlandı - 15 Ara 2021

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Publisher Copyright:
© 2021

Finansman

The authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. The authors declare patent application (Turk Patent and Trademark Office, Ref. no. PT2020-22067). There are no further patents, products in development or marketed products to declare.

FinansörlerFinansör numarası
Scientific and Technological Research Application and Research Center
Sinop UniversityPT2020-22067

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