dc.contributor.authors |
Dege, Necmi; Tamer, Omer; Simsek, Merve; Avci, Davut; Yaman, Mavise; Basoglu, Adil; Atalay, Yusuf |
|
dc.date.accessioned |
2022-12-20T13:24:50Z |
|
dc.date.available |
2022-12-20T13:24:50Z |
|
dc.date.issued |
2022 |
|
dc.identifier.issn |
0268-2605 |
|
dc.identifier.uri |
http://dx.doi.org/10.1002/aoc.6678 |
|
dc.identifier.uri |
https://hdl.handle.net/20.500.12619/99039 |
|
dc.description |
Bu yayının lisans anlaşması koşulları tam metin açık erişimine izin vermemektedir. |
|
dc.description.abstract |
Novel transition metal-based complexes that may be of value as biological agents and/or nonlinear optical materials, Zn (II) and Cu (II) transition metal complexes of 6-chloropyridine-2-carboxylic acid (LH), were successfully synthesized. The chemical structure of each complex was characterized using X-ray diffraction (XRD) method and FT-IR spectroscopy. XRD and FT-IR demonstrated that L ligand coordinate to central metal ions through the donor N and O atoms. By coordinating two H2O ligand to Zn (II) ion, a distorted octahedral complex geometry was constructed for 1. As for 2, a distorted trigonal bipyramidal coordination geometry was obtained by a H2O ligand coordination to Cu (II) ion. Theoretical studies using B3LYP/6-311++G(d,p)-LanL2DZ were performed to further validate the proposed structures. The molecular docking of 1 to SARS-CoV-2 main protease (PDB: 6LU7) gives a binding energy of -5.24 kcal/mol and inhibition constant of 144.6 mu M, demonstrating that 1 is a more promising candidate to biologically active complexes than 2. The first-order hyperpolarizability (beta) parameter for 1 and 2 was calculated as 0.88 x 10(-30) and 10.40 x 10(-30) esu, respectively. These beta values also demonstrated that 2 exhibits more effective NLO character than 1 due to the electronic configuration and coordination geometry. |
|
dc.language |
English |
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dc.language.iso |
eng |
|
dc.relation.isversionof |
10.1002/aoc.6678 |
|
dc.subject |
Chemistry |
|
dc.subject |
DFT |
|
dc.subject |
molecular docking |
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dc.subject |
NLO |
|
dc.subject |
SARS-CoV-2 |
|
dc.subject |
6-Chloropyridine-2-carboxylic acid |
|
dc.title |
Experimental and theoretical approaches on structural, spectroscopic (FT-IR and UV-Vis), nonlinear optical, and molecular docking analyses for Zn (II) and Cu (II) complexes of 6-chloropyridine-2-carboxylic acid |
|
dc.contributor.authorID |
Dege, Necmi/0000-0003-0660-4721 |
|
dc.contributor.authorID |
Simsek, Merve/0000-0002-6921-6526 |
|
dc.contributor.authorID |
TAMER, OMER/0000-0002-2241-789X |
|
dc.contributor.authorID |
yaman, mavise/0000-0001-5239-1478 |
|
dc.contributor.authorID |
Avci, Davut/0000-0002-9011-6191 |
|
dc.identifier.volume |
36 |
|
dc.relation.journal |
APPLIED ORGANOMETALLIC CHEMISTRY |
|
dc.identifier.issue |
6 |
|
dc.identifier.doi |
10.1002/aoc.6678 |
|
dc.identifier.eissn |
1099-0739 |
|
dc.contributor.author |
Dege, Necmi |
|
dc.contributor.author |
Tamer, Omer |
|
dc.contributor.author |
Simsek, Merve |
|
dc.contributor.author |
Avci, Davut |
|
dc.contributor.author |
Yaman, Mavise |
|
dc.contributor.author |
Basoglu, Adil |
|
dc.contributor.author |
Atalay, Yusuf |
|
dc.relation.publicationcategory |
Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı |
|