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Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins

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Заглавие Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins
 
Автор Panova, E. V.
Voronina, J. K.
Safin, D. A.
 
Тематика ADMET
COPPER
COVID-19
CRYSTAL STRUCTURE
MOLECULAR DOCKING
MOLECULAR DYNAMICS
SARS-COV-2
SCHIFF BASE
SYNTHESIS
X-RAY
3 ETHOXYSALICYLALDEHYDE
3 METHOXYSALICYLALDEHYDE
ALIPHATIC COMPOUND
CHELATE
COPPER
CUPRIC ION
CYCLOHEXYLAMINE
GLYCOPROTEIN
N CYCLOHEXYL 3 ETHOXYSALICYLIDENEIMINE
N CYCLOHEXYL 3 METHOXYSALICYLIDENEIMINE
SARS-COV-2 PROTEIN
SCHIFF BASE
UNCLASSIFIED DRUG
ACCURACY
ARTICLE
BINDING AFFINITY
BINDING SITE
BLOOD BRAIN BARRIER
CIRCULAR DICHROISM
COMPUTER MODEL
CONTROLLED STUDY
CORONAVIRUS DISEASE 2019
CRYSTAL STRUCTURE
CRYSTALLOGRAPHY
DRUG ABSORPTION
DRUG BINDING
DRUG BIOAVAILABILITY
DRUG DISTRIBUTION
DRUG EXCRETION
DRUG METABOLISM
ELEMENTAL ANALYSIS
FOURIER TRANSFORM INFRARED SPECTROSCOPY
GASTROINTESTINAL ABSORPTION
GEOMETRY
HUMAN
HYDROGEN BOND
INFRARED SPECTROSCOPY
INHIBITION CONSTANT
LD50
LIGAND TO METAL CHARGE TRANSFER
LIPOPHILICITY
MOLECULAR DOCKING
MOLECULAR DYNAMICS
NONHUMAN
PHYSICAL CHEMISTRY
SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS 2
ULTRAVIOLET RADIATION
ULTRAVIOLET SPECTROPHOTOMETRY
X RAY
X RAY CRYSTALLOGRAPHY
X RAY DIFFRACTION
X RAY POWDER DIFFRACTION
 
Описание We report two complexes [Cu(LI)2] (1) and [Cu(LII)2] (2) (HLI = N-cyclohexyl-3-methoxysalicylideneimine, HLII = N-cyclohexyl-3-ethoxysalicylideneimine). The ligands in both complexes are trans-1,5-N,O-coordinated, yielding a square planar CuN2O2 coordination core. The molecule of 1 is planar with two cyclohexyl groups oriented to the opposite sites of the planar part of a molecule, while the molecule of 2 is significantly bent with two cyclohexyl groups oriented to the same convex site of a molecule. It was established that both complexes in MeOH absorb in the UV region due to intraligand transitions and LMCT. Furthermore, the UV-vis spectra of both complexes revealed two low intense shoulders in the visible region at about 460 and 520 nm, which were attributed to d–d transitions. Both complexes were predicted to belong to a fourth class of toxicity with the negative BBB property and positive gastrointestinal absorption property. According to the molecular docking analysis results, both complexes are active against all the applied SARS-CoV-2 proteins with the best binding affinity with Nsp 14 (N7-MTase), PLpro and Mpro. The obtained docking scores of complexes are either comparable to or even higher than those of the initial ligands. Complex 1 was found to be more efficient upon interaction with the applied proteins in comparison to complex 2. Ligand efficiency scores for the initial ligands, 1 and 2 were also revealed. © 2023 by the authors.
Ministry of Science and Higher Education of the Russian Federation
This work was partially performed using resources of the Research Resource Center «Natural Resource Management and Physico-Chemical Research» (University of Tyumen). X-ray studies were conducted at the N.S. Kurnakov Institute of General and Inorganic Chemistry and were supported by the Ministry of Science and Higher Education of Russia as part of the state assignment of the Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences.
 
Дата 2024-04-05T16:16:15Z
2024-04-05T16:16:15Z
2023
 
Тип Article
Journal article (info:eu-repo/semantics/article)
|info:eu-repo/semantics/publishedVersion
 
Идентификатор Panova, EV, Voronina, JK & Safin, DA 2023, 'Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins', Pharmaceuticals, Том. 16, № 2, 286. https://doi.org/10.3390/ph16020286
Panova, E. V., Voronina, J. K., & Safin, D. A. (2023). Copper(II) Chelates of Schiff Bases Enriched with Aliphatic Fragments: Synthesis, Crystal Structure, In Silico Studies of ADMET Properties and a Potency against a Series of SARS-CoV-2 Proteins. Pharmaceuticals, 16(2), [286]. https://doi.org/10.3390/ph16020286
1424-8247
Final
All Open Access, Gold, Green
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85148936186&doi=10.3390%2fph16020286&partnerID=40&md5=c4e3419ff5f768ccb9b5971dd717e6e0
https://www.mdpi.com/1424-8247/16/2/286/pdf?version=1676355146
http://elar.urfu.ru/handle/10995/130229
10.3390/ph16020286
85148936186
000940551400001
 
Язык en
 
Права Open access (info:eu-repo/semantics/openAccess)
cc-by
https://creativecommons.org/licenses/by/4.0/
 
Формат application/pdf
 
Издатель MDPI
 
Источник Pharmaceuticals
Pharmaceuticals